CID 131769834

4-oxo-9-cis-retinoyl-beta-glucuronide

Structural Information

Molecular Formula
C26H34O9
SMILES
CC1=C(C(C(=O)CC1)(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(9-11-17-16(3)10-12-18(27)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/h6-9,11,13,20-23,25,29-31H,10,12H2,1-5H3,(H,32,33)/b8-6+,11-9+,14-7-,15-13+/t20-,21+,22-,23-,25-/m1/s1
InChIKey
XEIKLAKHCVSUMR-CAHRZYSUSA-N
Compound name
(2R,3S,4R,5R,6S)-6-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-5-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

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.22756 213.5
[M+Na]+ 513.20950 217.6
[M+NH4]+ 508.25410 213.9
[M+K]+ 529.18344 215.4
[M-H]- 489.21300 210.4
[M+Na-2H]- 511.19495 209.5
[M]+ 490.21973 212.3
[M]- 490.22083 212.3
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

patents stripe