PubChemLite - Fexaramine (C32H36N2O3)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CN(C3=CC=CC(=C3)/C=C/C(=O)OC)C(=O)C4CCCCC4

InChI

InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+

InChIKey

VLQTUNDJHLEFEQ-KGENOOAVSA-N

Compound name

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-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]+	497.27986	225.6
[M+Na]+	519.26180	224.6
[M-H]-	495.26530	238.0
[M+NH4]+	514.30640	231.2
[M+K]+	535.23574	220.8
[M+H-H2O]+	479.26984	212.5
[M+HCOO]-	541.27078	243.7
[M+CH3COO]-	555.28643	251.8
[M+Na-2H]-	517.24725	221.2
[M]+	496.27203	223.7
[M]-	496.27313	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.27986

225.6

[M+Na]+

519.26180

224.6

[M-H]-

495.26530

238.0

[M+NH4]+

514.30640

231.2

[M+K]+

535.23574

220.8

[M+H-H2O]+

479.26984

212.5

[M+HCOO]-

541.27078

243.7

[M+CH3COO]-

555.28643

251.8

[M+Na-2H]-

517.24725

221.2

[M]+

496.27203

223.7

[M]-

496.27313

223.7

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

Fexaramine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe