CID 23649245

Pavinetant

Structural Information

Molecular Formula
C26H25N3O3S
SMILES
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)NS(=O)(=O)C
InChI
InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1
InChIKey
QYTBBBAHNIWFOD-NRFANRHFSA-N
Compound name
3-(methanesulfonamido)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

166
Patents

459.16165 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.16893 207.1
[M+Na]+ 482.15087 220.6
[M+NH4]+ 477.19547 213.5
[M+K]+ 498.12481 211.1
[M-H]- 458.15437 213.5
[M+Na-2H]- 480.13632 217.1
[M]+ 459.16110 211.3
[M]- 459.16220 211.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe