CID 52940096

Beta-d-glucosyl-(1,6)-alpha-d-glucosyl-(1,2)-beta-d-glucuronate-(1,2)-alpha-d-mannosyl-(1,3)-beta-d-glucosyl-(1,4)-alpha-d-glucosyl-diphosphoundecaprenol

Structural Information

Molecular Formula
C91H150O38P2
SMILES
C/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)/COP(=O)(O)OP(=O)(O)O[C@@H]1[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)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C91H150O38P2/c1-13-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)48-117-130(112,113)129-131(114,115)128-90-78(108)73(103)80(64(47-95)121-90)123-89-79(109)81(69(99)63(46-94)119-89)124-91-83(72(102)67(97)62(45-93)120-91)126-88-77(107)74(104)82(84(127-88)85(110)111)125-87-76(106)71(101)68(98)65(122-87)49-116-86-75(105)70(100)66(96)61(44-92)118-86/h13,25,27,29,31,33,35,37,39,41,43,61-84,86-109H,14-24,26,28,30,32,34,36,38,40,42,44-49H2,1-12H3,(H,110,111)(H,112,113)(H,114,115)/b50-13-,51-25-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39+,59-41+,60-43+/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83+,84+,86-,87-,88-,89+,90-,91-/m1/s1
InChIKey
VXAMHCGLLLDONZ-QYKKZAPKSA-N
Compound name
(2S,3S,4R,5R,6R)-6-[(2R,3S,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[hydroxy-[hydroxy-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1912.928 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1913.9353 428.0
[M+Na]+ 1935.9172 423.8
[M-H]- 1911.9207 442.8
[M+NH4]+ 1930.9618 429.1
[M+K]+ 1951.8912 417.8
[M+H-H2O]+ 1895.9253 421.9
[M+HCOO]- 1957.9262 426.4
[M+CH3COO]- 1971.9419 425.3
[M+Na-2H]- 1933.9027 466.2
[M]+ 1912.9275 416.9
[M]- 1912.9285 416.9
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.