PubChemLite - Avacopan (C33H35F4N3O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)F)C(=O)N2CCC[C@@H]([C@@H]2C3=CC=C(C=C3)NC4CCCC4)C(=O)NC5=CC(=C(C=C5)C)C(F)(F)F

InChI

InChI=1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1

InChIKey

PUKBOVABABRILL-YZNIXAGQSA-N

Compound name

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-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]+	582.27382	241.5
[M+Na]+	604.25576	243.1
[M-H]-	580.25926	249.1
[M+NH4]+	599.30036	243.5
[M+K]+	620.22970	235.1
[M+H-H2O]+	564.26380	226.0
[M+HCOO]-	626.26474	250.0
[M+CH3COO]-	640.28039	261.9
[M+Na-2H]-	602.24121	232.0
[M]+	581.26599	230.4
[M]-	581.26709	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.27382

241.5

[M+Na]+

604.25576

243.1

[M-H]-

580.25926

249.1

[M+NH4]+

599.30036

243.5

[M+K]+

620.22970

235.1

[M+H-H2O]+

564.26380

226.0

[M+HCOO]-

626.26474

250.0

[M+CH3COO]-

640.28039

261.9

[M+Na-2H]-

602.24121

232.0

[M]+

581.26599

230.4

[M]-

581.26709

230.4

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

Avacopan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe