PubChemLite - Imnopitant dihydrochloride (C28H28F6N4O)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C2=CC(=NC=C2C(=O)N(C)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C

InChI

InChI=1S/C28H28F6N4O/c1-18-6-4-5-7-22(18)23-15-25(38-10-8-36(2)9-11-38)35-16-24(23)26(39)37(3)17-19-12-20(27(29,30)31)14-21(13-19)28(32,33)34/h4-7,12-16H,8-11,17H2,1-3H3

InChIKey

HCNNJLLLMSVTFH-UHFFFAOYSA-N

Compound name

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide

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]+	551.22402	216.4
[M+Na]+	573.20596	221.9
[M+NH4]+	568.25056	216.7
[M+K]+	589.17990	217.3
[M-H]-	549.20946	213.4
[M+Na-2H]-	571.19141	218.8
[M]+	550.21619	215.9
[M]-	550.21729	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.22402

216.4

[M+Na]+

573.20596

221.9

[M+NH4]+

568.25056

216.7

[M+K]+

589.17990

217.3

[M-H]-

549.20946

213.4

[M+Na-2H]-

571.19141

218.8

[M]+

550.21619

215.9

[M]-

550.21729

215.9

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

Imnopitant dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe