PubChemLite - Mycophenolate mofetil (C23H31NO7)

Structural Information

Molecular Formula

SMILES

CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O

InChI

InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+

InChIKey

RTGDFNSFWBGLEC-SYZQJQIISA-N

Compound name

2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

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]+	434.21733	205.6
[M+Na]+	456.19927	209.1
[M-H]-	432.20277	210.5
[M+NH4]+	451.24387	213.1
[M+K]+	472.17321	208.1
[M+H-H2O]+	416.20731	197.7
[M+HCOO]-	478.20825	216.6
[M+CH3COO]-	492.22390	227.9
[M+Na-2H]-	454.18472	201.4
[M]+	433.20950	210.0
[M]-	433.21060	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.21733

205.6

[M+Na]+

456.19927

209.1

[M-H]-

432.20277

210.5

[M+NH4]+

451.24387

213.1

[M+K]+

472.17321

208.1

[M+H-H2O]+

416.20731

197.7

[M+HCOO]-

478.20825

216.6

[M+CH3COO]-

492.22390

227.9

[M+Na-2H]-

454.18472

201.4

[M]+

433.20950

210.0

[M]-

433.21060

210.0

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

Mycophenolate mofetil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe