CID 9876967

Chebi:144058

Structural Information

Molecular Formula
C30H54O13
SMILES
CC(CCCCCC/C=C\CCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C30H54O13/c1-19(15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(33)34)40-30-28(26(38)24(36)21(18-32)42-30)43-29-27(39)25(37)23(35)20(17-31)41-29/h2-3,19-21,23-32,35-39H,4-18H2,1H3,(H,33,34)/b3-2-/t19?,20-,21-,23-,24-,25+,26+,27-,28-,29+,30-/m1/s1
InChIKey
MRMIIYJPIRIFCV-QNFSESTQSA-N
Compound name
(Z)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

622.35645 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.36373 248.2
[M+Na]+ 645.34567 242.8
[M-H]- 621.34917 240.0
[M+NH4]+ 640.39027 237.0
[M+K]+ 661.31961 243.0
[M+H-H2O]+ 605.35371 239.1
[M+HCOO]- 667.35465 257.8
[M+CH3COO]- 681.37030 255.9
[M+Na-2H]- 643.33112 263.5
[M]+ 622.35590 236.6
[M]- 622.35700 236.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.