CID 131769831

12-o-d-glucuronoside-13-hydroxyoctadec-9z-enoate

Structural Information

Molecular Formula
C24H42O10
SMILES
CCCCC[C@H]([C@@H](C/C=C\CCCCCCCC(=O)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C24H42O10/c1-2-3-10-14-17(33-24-21(30)19(28)20(29)22(34-24)23(31)32)16(25)13-11-8-6-4-5-7-9-12-15-18(26)27/h8,11,16-17,19-22,24-25,28-30H,2-7,9-10,12-15H2,1H3,(H,26,27)(H,31,32)/b11-8-/t16-,17-,19-,20+,21-,22-,24-/m1/s1
InChIKey
ZWDYIYOIBZOENK-YZGJGUBNSA-N
Compound name
(2R,3S,4R,5R,6R)-6-[(Z,6R,7R)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.2778 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.28508 218.1
[M+Na]+ 513.26702 215.6
[M-H]- 489.27052 214.0
[M+NH4]+ 508.31162 214.4
[M+K]+ 529.24096 214.2
[M+H-H2O]+ 473.27506 210.7
[M+HCOO]- 535.27600 223.2
[M+CH3COO]- 549.29165 231.4
[M+Na-2H]- 511.25247 207.9
[M]+ 490.27725 211.3
[M]- 490.27835 211.3
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.