Mycophenolic acid (C17H20O6)

Structural Information

Molecular Formula

C₁₇H₂₀O₆

SMILES

CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O

InChI

InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+

InChIKey

HPNSFSBZBAHARI-RUDMXATFSA-N

Compound name

(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic 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]+	321.133256	172.7
[M+Na]+	343.115198	180.3
[M-H]-	319.118704	175.5
[M+NH4]+	338.159803	187.7
[M+K]+	359.089138	178.2
[M+H-H2O]+	303.123240	167.7
[M+HCOO]-	365.124181	189.4
[M+CH3COO]-	379.139831	205.9
[M+Na-2H]-	341.100646	171.2
[M]+	320.12543142	177.7
[M]-	320.12652858	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.133256

172.7

[M+Na]+

343.115198

180.3

[M-H]-

319.118704

175.5

[M+NH4]+

338.159803

187.7

[M+K]+

359.089138

178.2

[M+H-H2O]+

303.123240

167.7

[M+HCOO]-

365.124181

189.4

[M+CH3COO]-

379.139831

205.9

[M+Na-2H]-

341.100646

171.2

[M]+

320.12543142

177.7

[M]-

320.12652858

177.7

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

Mycophenolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe