CID 169492863

Wjw

Structural Information

Molecular Formula
C114H200N3O54P2
SMILES
CCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@]34C[C@H]([C@H]([C@H]([O+]3C4(O)O)[C@@H](CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)NC(=O)C)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCC)OC(=O)CCCCCC)OC(=O)C[C@@H](CCCCC)O)O)NC(=O)C[C@H](CCCCCCC)OC(=O)C[C@@H](CCCCCCCCC)O
InChI
InChI=1S/C114H199N3O54P2/c1-9-16-23-29-32-33-36-40-47-54-85(131)157-73(52-45-39-35-31-25-18-11-3)59-88(134)163-102-91(117-83(129)58-72(51-44-37-26-19-12-4)158-86(132)55-70(123)49-42-38-34-30-24-17-10-2)106(154-66-80-93(136)101(162-87(133)56-69(122)48-41-22-15-7)90(108(160-80)170-173(151,152)153)116-82(128)57-71(50-43-27-20-13-5)156-84(130)53-46-28-21-14-6)161-81(100(102)169-172(148,149)150)67-155-111(109(142)143)61-79(165-112(110(144)145)60-74(124)92(135)97(166-112)75(125)63-118)99(98(167-111)76(126)64-119)168-113-62-78(94(137)104(77(127)65-120)171(113)114(113,146)147)159-107-89(115-68(8)121)95(138)96(139)103(164-107)105(140)141/h69-81,89-104,106-108,118-120,122-127,135-139,146-147H,9-67H2,1-8H3,(H9-,115,116,117,121,128,129,140,141,142,143,144,145,148,149,150,151,152,153)/p+1/t69-,70-,71-,72+,73+,74-,75-,76-,77-,78-,79-,80-,81-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103+,104-,106-,107-,108-,111-,112-,113-/m1/s1
InChIKey
HXWLNGIEISXIBW-XVQLVVLLSA-O
Compound name
(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-5-[[(2R,3R,4R,6R)-4-[(2R,3R,4R,5S,6S)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3,7,7-trihydroxy-1-oxoniabicyclo[4.1.0]heptan-6-yl]oxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-4-[(3S)-3-dodecanoyloxydodecanoyl]oxy-6-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-heptanoyloxynonanoyl]amino]-3-hydroxy-4-[(3R)-3-hydroxyoctanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3S)-3-[(3R)-3-hydroxydodecanoyl]oxydecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2537.247 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2538.2543 467.3
[M+Na]+ 2560.2362 471.2
[M+NH4]+ 2555.2808 472.3
[M+K]+ 2576.2102 458.5
[M-H]- 2536.2397 471.6
[M+Na-2H]- 2558.2217 484.5
[M]+ 2537.2465 473.6
[M]- 2537.2475 473.6
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.