PubChemLite - Retinoyl beta-glucuronide (C26H36O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1

InChIKey

MTGFYEHKPMOVNE-NEFMKCFNSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-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]+	477.24831	212.4
[M+Na]+	499.23025	213.6
[M-H]-	475.23375	212.5
[M+NH4]+	494.27485	218.2
[M+K]+	515.20419	210.9
[M+H-H2O]+	459.23829	207.0
[M+HCOO]-	521.23923	217.2
[M+CH3COO]-	535.25488	232.0
[M+Na-2H]-	497.21570	203.0
[M]+	476.24048	209.7
[M]-	476.24158	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.24831

212.4

[M+Na]+

499.23025

213.6

[M-H]-

475.23375

212.5

[M+NH4]+

494.27485

218.2

[M+K]+

515.20419

210.9

[M+H-H2O]+

459.23829

207.0

[M+HCOO]-

521.23923

217.2

[M+CH3COO]-

535.25488

232.0

[M+Na-2H]-

497.21570

203.0

[M]+

476.24048

209.7

[M]-

476.24158

209.7

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

Retinoyl beta-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe