PubChemLite - Telcagepant (C26H27F5N6O3)

Structural Information

Molecular Formula

SMILES

C1C[C@H](C(=O)N(C[C@@H]1C2=C(C(=CC=C2)F)F)CC(F)(F)F)NC(=O)N3CCC(CC3)N4C5=C(NC4=O)N=CC=C5

InChI

InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1

InChIKey

CGDZXLJGHVKVIE-DNVCBOLYSA-N

Compound name

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-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]+	567.21378	230.1
[M+Na]+	589.19572	236.5
[M-H]-	565.19922	231.7
[M+NH4]+	584.24032	229.2
[M+K]+	605.16966	232.0
[M+H-H2O]+	549.20376	212.6
[M+HCOO]-	611.20470	232.7
[M+CH3COO]-	625.22035	232.7
[M+Na-2H]-	587.18117	224.1
[M]+	566.20595	217.9
[M]-	566.20705	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.21378

230.1

[M+Na]+

589.19572

236.5

[M-H]-

565.19922

231.7

[M+NH4]+

584.24032

229.2

[M+K]+

605.16966

232.0

[M+H-H2O]+

549.20376

212.6

[M+HCOO]-

611.20470

232.7

[M+CH3COO]-

625.22035

232.7

[M+Na-2H]-

587.18117

224.1

[M]+

566.20595

217.9

[M]-

566.20705

217.9

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

Telcagepant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe