PubChemLite - Toreforant (C23H32N6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C(=C1)NC(=N2)C3=CN=C(N=C3C)NCCCC4CCN(CC4)C)C

InChI

InChI=1S/C23H32N6/c1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18/h12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26)

InChIKey

FCRFVPZAXGJLPW-UHFFFAOYSA-N

Compound name

5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-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]+	393.27614	201.8
[M+Na]+	415.25808	216.1
[M+NH4]+	410.30268	207.8
[M+K]+	431.23202	209.3
[M-H]-	391.26158	206.2
[M+Na-2H]-	413.24353	208.0
[M]+	392.26831	205.0
[M]-	392.26941	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.27614

201.8

[M+Na]+

415.25808

216.1

[M+NH4]+

410.30268

207.8

[M+K]+

431.23202

209.3

[M-H]-

391.26158

206.2

[M+Na-2H]-

413.24353

208.0

[M]+

392.26831

205.0

[M]-

392.26941

205.0

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

Toreforant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe