CID 171118824

1-oleoyl-2-dihydrosterculoyl-3-o-beta-d-glucopyranosyl-(1->6)-alpha-d-galactopyranosyl-(6-(9z-octadecenoyl))-(1->2)-alpha-d-glucosyl-sn-glycerol

Structural Information

Molecular Formula
C76H136O21
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCC4CC4CCCCCCCC)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C76H136O21/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-37-42-47-62(78)89-52-58(93-64(80)49-44-39-34-36-41-46-57-50-56(57)45-40-35-15-12-9-6-3)53-91-76-73(70(86)65(81)59(51-77)95-76)97-72-69(85)67(83)60(94-74(72)88)55-92-75-71(87)68(84)66(82)61(96-75)54-90-63(79)48-43-38-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h22-25,56-61,65-77,81-88H,4-21,26-55H2,1-3H3/b24-22-,25-23-/t56?,57?,58-,59-,60-,61-,65-,66-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+/m1/s1
InChIKey
NEBYIEASUXVUBJ-FNDCYQPZSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-3-[(Z)-octadec-9-enoyl]oxy-2-[8-(2-octylcyclopropyl)octanoyloxy]propoxy]oxan-3-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1384.9574 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1385.9647 351.6
[M+Na]+ 1407.9466 352.2
[M-H]- 1383.9501 350.0
[M+NH4]+ 1402.9912 351.2
[M+K]+ 1423.9206 342.2
[M+H-H2O]+ 1367.9547 339.2
[M+HCOO]- 1429.9556 350.6
[M+CH3COO]- 1443.9713 351.8
[M+Na-2H]- 1405.9321 382.2
[M]+ 1384.9569 353.2
[M]- 1384.9579 353.2
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.