PubChemLite - Alpha-cehc glucuronide (C22H30O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC(=O)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C

InChI

InChI=1S/C22H30O10/c1-9-10(2)18-12(5-7-22(4,32-18)8-6-13(23)24)11(3)17(9)30-21-16(27)14(25)15(26)19(31-21)20(28)29/h14-16,19,21,25-27H,5-8H2,1-4H3,(H,23,24)(H,28,29)/t14-,15-,16+,19-,21+,22-/m0/s1

InChIKey

MWDYOFPRWKTECC-XOIOWARXSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[[(2S)-2-(2-carboxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]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]+	455.19118	204.3
[M+Na]+	477.17312	208.9
[M-H]-	453.17662	206.3
[M+NH4]+	472.21772	210.2
[M+K]+	493.14706	210.0
[M+H-H2O]+	437.18116	198.0
[M+HCOO]-	499.18210	208.5
[M+CH3COO]-	513.19775	230.6
[M+Na-2H]-	475.15857	200.8
[M]+	454.18335	206.6
[M]-	454.18445	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.19118

204.3

[M+Na]+

477.17312

208.9

[M-H]-

453.17662

206.3

[M+NH4]+

472.21772

210.2

[M+K]+

493.14706

210.0

[M+H-H2O]+

437.18116

198.0

[M+HCOO]-

499.18210

208.5

[M+CH3COO]-

513.19775

230.6

[M+Na-2H]-

475.15857

200.8

[M]+

454.18335

206.6

[M]-

454.18445

206.6

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

Alpha-cehc glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe