CID 131769835

Rac-5,6-epoxy-retinoyl-beta-d-glucuronide

Structural Information

Molecular Formula
C26H36O9
SMILES
C/C(=C\C=C\C(=C\C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O)\C)/C=C/[C@@]23[C@](O2)(CCCC3(C)C)C
InChI
InChI=1S/C26H36O9/c1-15(10-13-26-24(3,4)11-7-12-25(26,5)35-26)8-6-9-16(2)14-17(27)33-23-20(30)18(28)19(29)21(34-23)22(31)32/h6,8-10,13-14,18-21,23,28-30H,7,11-12H2,1-5H3,(H,31,32)/b9-6+,13-10+,15-8+,16-14+/t18-,19+,20-,21-,23-,25-,26-/m1/s1
InChIKey
BZPOQLONXBJGAZ-XSHYMXFSSA-N
Compound name
(2R,3S,4R,5R,6S)-6-[(2E,4E,6E,8E)-3,7-dimethyl-9-[(1R,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-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

1
References

0
Patents

492.23593 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.24321 208.4
[M+Na]+ 515.22515 212.4
[M-H]- 491.22865 210.7
[M+NH4]+ 510.26975 212.8
[M+K]+ 531.19909 212.1
[M+H-H2O]+ 475.23319 206.8
[M+HCOO]- 537.23413 209.7
[M+CH3COO]- 551.24978 234.3
[M+Na-2H]- 513.21060 206.0
[M]+ 492.23538 212.5
[M]- 492.23648 212.5
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.