PubChemLite - Aticaprant (C26H27FN2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)[C@@H]2CCCN2CC3=CC=C(C=C3)OC4=C(C=C(C=C4)C(=O)N)F)C

InChI

InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1

InChIKey

ZHPMYDSXGRRERG-DEOSSOPVSA-N

Compound name

4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide

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]+	419.21294	204.0
[M+Na]+	441.19488	209.9
[M-H]-	417.19838	213.7
[M+NH4]+	436.23948	213.6
[M+K]+	457.16882	203.0
[M+H-H2O]+	401.20292	192.2
[M+HCOO]-	463.20386	222.1
[M+CH3COO]-	477.21951	212.4
[M+Na-2H]-	439.18033	199.0
[M]+	418.20511	201.5
[M]-	418.20621	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.21294

204.0

[M+Na]+

441.19488

209.9

[M-H]-

417.19838

213.7

[M+NH4]+

436.23948

213.6

[M+K]+

457.16882

203.0

[M+H-H2O]+

401.20292

192.2

[M+HCOO]-

463.20386

222.1

[M+CH3COO]-

477.21951

212.4

[M+Na-2H]-

439.18033

199.0

[M]+

418.20511

201.5

[M]-

418.20621

201.5

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

Aticaprant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe