CID 10601131

4-ketoretinoic acid glucuronide

Structural Information

Molecular Formula
C26H34O9
SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C)/C
InChI
InChI=1S/C26H34O9/c1-14(9-10-17-16(3)18(27)11-12-26(17,4)5)7-6-8-15(2)13-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,20-23,25,29-31H,11-12H2,1-5H3,(H,32,33)/b8-6+,10-9+,14-7+,15-13+/t20-,21-,22+,23-,25+/m0/s1
InChIKey
SIKFAVWPHMSCBL-QKLNHPSXSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

490.22028 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.22756 211.4
[M+Na]+ 513.20950 213.5
[M-H]- 489.21300 211.8
[M+NH4]+ 508.25410 216.7
[M+K]+ 529.18344 211.2
[M+H-H2O]+ 473.21754 206.2
[M+HCOO]- 535.21848 216.6
[M+CH3COO]- 549.23413 235.5
[M+Na-2H]- 511.19495 202.1
[M]+ 490.21973 210.0
[M]- 490.22083 210.0
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.