PubChemLite - Vofopitant (C21H23F3N6O)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)N2C(=NN=N2)C(F)(F)F)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4

InChI

InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1

InChIKey

XILNRORTJVDYRH-HKUYNNGSSA-N

Compound name

(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-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]+	433.19582	197.9
[M+Na]+	455.17776	206.9
[M+NH4]+	450.22236	200.5
[M+K]+	471.15170	203.3
[M-H]-	431.18126	197.6
[M+Na-2H]-	453.16321	203.8
[M]+	432.18799	198.6
[M]-	432.18909	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.19582

197.9

[M+Na]+

455.17776

206.9

[M+NH4]+

450.22236

200.5

[M+K]+

471.15170

203.3

[M-H]-

431.18126

197.6

[M+Na-2H]-

453.16321

203.8

[M]+

432.18799

198.6

[M]-

432.18909

198.6

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

Vofopitant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe