PubChemLite - Foropafant (C28H40N4S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CSC(=N2)N(CCN(C)C)CC3=CN=CC=C3)C(C)C

InChI

InChI=1S/C28H40N4S/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22/h9-11,14-16,18-21H,12-13,17H2,1-8H3

InChIKey

VVBFISAUNSXQGZ-UHFFFAOYSA-N

Compound name

N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine

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]+	465.30464	218.9
[M+Na]+	487.28658	222.1
[M-H]-	463.29008	228.2
[M+NH4]+	482.33118	227.7
[M+K]+	503.26052	217.8
[M+H-H2O]+	447.29462	207.9
[M+HCOO]-	509.29556	232.9
[M+CH3COO]-	523.31121	251.0
[M+Na-2H]-	485.27203	211.3
[M]+	464.29681	225.4
[M]-	464.29791	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.30464

218.9

[M+Na]+

487.28658

222.1

[M-H]-

463.29008

228.2

[M+NH4]+

482.33118

227.7

[M+K]+

503.26052

217.8

[M+H-H2O]+

447.29462

207.9

[M+HCOO]-

509.29556

232.9

[M+CH3COO]-

523.31121

251.0

[M+Na-2H]-

485.27203

211.3

[M]+

464.29681

225.4

[M]-

464.29791

225.4

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

Foropafant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe