PubChemLite - Casopitant (C30H35F7N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C(=O)C

InChI

InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1

InChIKey

XGGTZCKQRWXCHW-WMTVXVAQSA-N

Compound name

(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-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]+	617.27211	248.4
[M+Na]+	639.25405	251.2
[M-H]-	615.25755	247.8
[M+NH4]+	634.29865	246.0
[M+K]+	655.22799	244.4
[M+H-H2O]+	599.26209	230.1
[M+HCOO]-	661.26303	245.7
[M+CH3COO]-	675.27868	268.3
[M+Na-2H]-	637.23950	237.5
[M]+	616.26428	234.7
[M]-	616.26538	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.27211

248.4

[M+Na]+

639.25405

251.2

[M-H]-

615.25755

247.8

[M+NH4]+

634.29865

246.0

[M+K]+

655.22799

244.4

[M+H-H2O]+

599.26209

230.1

[M+HCOO]-

661.26303

245.7

[M+CH3COO]-

675.27868

268.3

[M+Na-2H]-

637.23950

237.5

[M]+

616.26428

234.7

[M]-

616.26538

234.7

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

Casopitant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe