PubChemLite - Chembl385953 (C35H40F2N6O2)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CC3=CC=CC=C3)N4C=C(N=N4)CN5CCN(CC5)C6=C(C=C(C=C6)F)F

InChI

InChI=1S/C35H40F2N6O2/c36-28-15-16-33(31(37)23-28)42-19-17-41(18-20-42)24-29-25-43(40-39-29)34(22-27-11-5-2-6-12-27)32(21-26-9-3-1-4-10-26)38-35(44)45-30-13-7-8-14-30/h1-6,9-12,15-16,23,25,30,32,34H,7-8,13-14,17-22,24H2,(H,38,44)/t32-,34-/m0/s1

InChIKey

LMCAYBJBUAOTJS-TWJUONSBSA-N

Compound name

cyclopentyl N-[(2S,3S)-3-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]carbamate

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]+	615.32533	239.3
[M+Na]+	637.30727	237.2
[M-H]-	613.31077	247.0
[M+NH4]+	632.35187	235.1
[M+K]+	653.28121	229.1
[M+H-H2O]+	597.31531	221.5
[M+HCOO]-	659.31625	245.3
[M+CH3COO]-	673.33190	240.2
[M+Na-2H]-	635.29272	229.2
[M]+	614.31750	231.2
[M]-	614.31860	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.32533

239.3

[M+Na]+

637.30727

237.2

[M-H]-

613.31077

247.0

[M+NH4]+

632.35187

235.1

[M+K]+

653.28121

229.1

[M+H-H2O]+

597.31531

221.5

[M+HCOO]-

659.31625

245.3

[M+CH3COO]-

673.33190

240.2

[M+Na-2H]-

635.29272

229.2

[M]+

614.31750

231.2

[M]-

614.31860

231.2

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

Chembl385953

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe