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
2
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]+ 521.27448 221.7
[M+Na]+ 543.25642 222.6
[M-H]- 519.25992 221.6
[M+NH4]+ 538.30102 225.8
[M+K]+ 559.23036 220.5
[M+H-H2O]+ 503.26446 216.1
[M+HCOO]- 565.26540 225.9
[M+CH3COO]- 579.28105 241.7
[M+Na-2H]- 541.24187 211.3
[M]+ 520.26665 221.6
[M]- 520.26775 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.