PubChemLite - Retinyl beta-glucuronide (C26H38O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)\C)/C

InChI

InChI=1S/C26H38O7/c1-16(11-12-19-18(3)10-7-14-26(19,4)5)8-6-9-17(2)13-15-32-25-22(29)20(27)21(28)23(33-25)24(30)31/h6,8-9,11-13,20-23,25,27-29H,7,10,14-15H2,1-5H3,(H,30,31)/b9-6+,12-11+,16-8-,17-13-/t20-,21-,22+,23-,25+/m0/s1

InChIKey

IYHVRAMISWFIRU-GMBUFXMQSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	463.26903	213.2
[M+Na]+	485.25097	218.2
[M+NH4]+	480.29557	215.5
[M+K]+	501.22491	213.9
[M-H]-	461.25447	211.8
[M+Na-2H]-	483.23642	210.5
[M]+	462.26120	212.9
[M]-	462.26230	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.26903

213.2

[M+Na]+

485.25097

218.2

[M+NH4]+

480.29557

215.5

[M+K]+

501.22491

213.9

[M-H]-

461.25447

211.8

[M+Na-2H]-

483.23642

210.5

[M]+

462.26120

212.9

[M]-

462.26230

212.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Retinyl beta-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe