CID 86583356

4-hydroxyretinoic acid glucuronide

Structural Information

Molecular Formula
C26H36O9
SMILES
CC1=C(C(CCC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
InChI
InChI=1S/C26H36O9/c1-14(7-6-8-15(2)13-19(27)28)9-10-17-16(3)18(11-12-26(17,4)5)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,18,20-23,25,29-31H,11-12H2,1-5H3,(H,27,28)(H,32,33)/b8-6+,10-9+,14-7+,15-13+/t18?,20-,21-,22+,23-,25+/m0/s1
InChIKey
LVCMXFSJTNPFHH-YUJSZCEWSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[3-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

492.23593 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.24321 214.1
[M+Na]+ 515.22515 215.3
[M-H]- 491.22865 213.0
[M+NH4]+ 510.26975 218.6
[M+K]+ 531.19909 213.0
[M+H-H2O]+ 475.23319 208.9
[M+HCOO]- 537.23413 217.4
[M+CH3COO]- 551.24978 234.9
[M+Na-2H]- 513.21060 204.1
[M]+ 492.23538 211.6
[M]- 492.23648 211.6
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.