Mycophenolate mofetil n-oxide (C23H31NO8)

Structural Information

Molecular Formula

SMILES

CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCC[N+]3(CCOCC3)[O-])O

InChI

InChI=1S/C23H31NO8/c1-15(5-7-19(25)31-13-10-24(28)8-11-30-12-9-24)4-6-17-21(26)20-18(14-32-23(20)27)16(2)22(17)29-3/h4,26H,5-14H2,1-3H3/b15-4+

InChIKey

MNDAMCFHWPXNAW-SYZQJQIISA-N

Compound name

2-(4-oxidomorpholin-4-ium-4-yl)ethyl (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]+	450.212236	207.5
[M+Na]+	472.194178	210.3
[M-H]-	448.197684	211.0
[M+NH4]+	467.238783	215.2
[M+K]+	488.168118	204.2
[M+H-H2O]+	432.202220	205.0
[M+HCOO]-	494.203161	217.3
[M+CH3COO]-	508.218811	218.6
[M+Na-2H]-	470.179626	207.5
[M]+	449.20441142	209.0
[M]-	449.20550858	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.212236

207.5

[M+Na]+

472.194178

210.3

[M-H]-

448.197684

211.0

[M+NH4]+

467.238783

215.2

[M+K]+

488.168118

204.2

[M+H-H2O]+

432.202220

205.0

[M+HCOO]-

494.203161

217.3

[M+CH3COO]-

508.218811

218.6

[M+Na-2H]-

470.179626

207.5

[M]+

449.20441142

209.0

[M]-

449.20550858

209.0

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

Mycophenolate mofetil n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe