PubChemLite - Maropitant (C32H40N2O)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)OC)CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3/t30-,31-/m0/s1

InChIKey

OMPCVMLFFSQFIX-CONSDPRKSA-N

Compound name

(2S,3S)-2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

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]+	469.32134	215.9
[M+Na]+	491.30328	229.5
[M+NH4]+	486.34788	225.9
[M+K]+	507.27722	218.6
[M-H]-	467.30678	221.5
[M+Na-2H]-	489.28873	219.7
[M]+	468.31351	219.8
[M]-	468.31461	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.32134

215.9

[M+Na]+

491.30328

229.5

[M+NH4]+

486.34788

225.9

[M+K]+

507.27722

218.6

[M-H]-

467.30678

221.5

[M+Na-2H]-

489.28873

219.7

[M]+

468.31351

219.8

[M]-

468.31461

219.8

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

Maropitant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe