PubChemLite - Mycophenolic acid glucuronide (C23H28O12)

Structural Information

Molecular Formula

SMILES

CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/b9-4+/t15-,16-,17+,20-,23+/m0/s1

InChIKey

BYFGTSAYQQIUCN-HGIHDBQLSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[[5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-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]+	497.16536	210.7
[M+Na]+	519.14730	215.2
[M+NH4]+	514.19190	210.0
[M+K]+	535.12124	219.1
[M-H]-	495.15080	208.9
[M+Na-2H]-	517.13275	203.9
[M]+	496.15753	209.9
[M]-	496.15863	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.16536

210.7

[M+Na]+

519.14730

215.2

[M+NH4]+

514.19190

210.0

[M+K]+

535.12124

219.1

[M-H]-

495.15080

208.9

[M+Na-2H]-

517.13275

203.9

[M]+

496.15753

209.9

[M]-

496.15863

209.9

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

Mycophenolic acid glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe