CID 9832383

Vestipitant

Structural Information

Molecular Formula
C23H24F7N3O
SMILES
CC1=C(C=CC(=C1)F)[C@H]2CNCCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1
InChIKey
SBBYBXSFWOLDDG-JLTOFOAXSA-N
Compound name
(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

15
References

1127
Patents

491.18076 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.18804 203.1
[M+Na]+ 514.16998 206.0
[M+NH4]+ 509.21458 202.9
[M+K]+ 530.14392 202.8
[M-H]- 490.17348 197.7
[M+Na-2H]- 512.15543 202.8
[M]+ 491.18021 201.5
[M]- 491.18131 201.5
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