CID 25245829

A (mannosyl)4-(n-acetylglucosaminyl)2-diphosphodolichol

Structural Information

Molecular Formula
C120H200N2O37P2
SMILES
C[C@@H](CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C
InChI
InChI=1S/C120H200N2O37P2/c1-73(2)35-20-36-74(3)37-21-38-75(4)39-22-40-76(5)41-23-42-77(6)43-24-44-78(7)45-25-46-79(8)47-26-48-80(9)49-27-50-81(10)51-28-52-82(11)53-29-54-83(12)55-30-56-84(13)57-31-58-85(14)59-32-60-86(15)61-33-62-87(16)63-34-64-88(17)65-66-147-160(142,143)159-161(144,145)158-116-98(122-90(19)129)104(135)111(95(71-127)152-116)154-115-97(121-89(18)128)103(134)112(94(70-126)151-115)155-119-110(141)113(102(133)96(153-119)72-146-117-108(139)105(136)99(130)91(67-123)148-117)156-120-114(107(138)101(132)93(69-125)150-120)157-118-109(140)106(137)100(131)92(68-124)149-118/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,88,91-120,123-127,130-141H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-72H2,1-19H3,(H,121,128)(H,122,129)(H,142,143)(H,144,145)/b74-37+,75-39+,76-41-,77-43-,78-45-,79-47-,80-49-,81-51-,82-53-,83-55-,84-57-,85-59-,86-61-,87-63-/t88-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105-,106-,107-,108-,109-,110-,111+,112+,113-,114-,115-,116?,117-,118+,119-,120+/m0/s1
InChIKey
ZPOXKQAYDHFPSN-XHVDLTGBSA-N
Compound name
[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaenoxy]-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

2323.3306 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2324.337876 477.2
[M+Na]+ 2346.319818 469.9
[M-H]- 2322.323324 494.4
[M+NH4]+ 2341.364423 476.9
[M+K]+ 2362.293758 463.1
[M+H-H2O]+ 2306.327860 464.2
[M+HCOO]- 2368.328801 473.0
[M+CH3COO]- 2382.344451 470.4
[M+Na-2H]- 2344.305266 518.7
[M]+ 2323.33005142 462.1
[M]- 2323.33114858 462.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.