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 251.5
[M+Na]+ 645.34567 249.4
[M+NH4]+ 640.39027 245.3
[M+K]+ 661.31961 247.0
[M-H]- 621.34917 245.8
[M+Na-2H]- 643.33112 251.4
[M]+ 622.35590 248.3
[M]- 622.35700 248.3
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.