7-o-mycophenolic acid-glucoside (C23H34O12)

Structural Information

Molecular Formula

SMILES

CC1C2COC(=O)C2C(C(C1OC)C/C=C(\C)/CCC(=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O

InChI

InChI=1S/C23H34O12/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/h4,10-12,14-20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/b9-4+

InChIKey

ZMXAAQWNDBTMFM-RUDMXATFSA-N

Compound name

6-[[5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-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]+	503.212296	211.5
[M+Na]+	525.194238	212.0
[M-H]-	501.197744	212.2
[M+NH4]+	520.238843	214.7
[M+K]+	541.168178	213.5
[M+H-H2O]+	485.202280	206.8
[M+HCOO]-	547.203221	213.1
[M+CH3COO]-	561.218871	238.9
[M+Na-2H]-	523.179686	202.6
[M]+	502.20447142	212.4
[M]-	502.20556858	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.212296

211.5

[M+Na]+

525.194238

212.0

[M-H]-

501.197744

212.2

[M+NH4]+

520.238843

214.7

[M+K]+

541.168178

213.5

[M+H-H2O]+

485.202280

206.8

[M+HCOO]-

547.203221

213.1

[M+CH3COO]-

561.218871

238.9

[M+Na-2H]-

523.179686

202.6

[M]+

502.20447142

212.4

[M]-

502.20556858

212.4

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

7-o-mycophenolic acid-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe