CID 131769845

Rac-4-hydroxy-4-o-(beta-d-glucuronide)-all-trans-retinyl acetate

Structural Information

Molecular Formula
C28H40O9
SMILES
CC1=C(C(CC[C@H]1O[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/COC(=O)C)/C)/C
InChI
InChI=1S/C28H40O9/c1-16(8-7-9-17(2)13-15-35-19(4)29)10-11-20-18(3)21(12-14-28(20,5)6)36-27-24(32)22(30)23(31)25(37-27)26(33)34/h7-11,13,21-25,27,30-32H,12,14-15H2,1-6H3,(H,33,34)/b9-7+,11-10+,16-8+,17-13+/t21-,22-,23+,24-,25-,27-/m1/s1
InChIKey
LFXATGINAILLFU-BSJULFBXSA-N
Compound name
(2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-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
1
Annotation Hits

0
References

0
Patents

520.2672 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.274476 221.7
[M+Na]+ 543.256418 222.6
[M-H]- 519.259924 221.6
[M+NH4]+ 538.301023 225.8
[M+K]+ 559.230358 220.5
[M+H-H2O]+ 503.264460 216.1
[M+HCOO]- 565.265401 225.9
[M+CH3COO]- 579.281051 241.7
[M+Na-2H]- 541.241866 211.3
[M]+ 520.26665142 221.6
[M]- 520.26774858 221.6
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.