Chembl2018571 (C28H25F2N5O3)

Structural Information

Molecular Formula

SMILES

C1[C@H](CN([C@@H]1C(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)F)C(=O)CN4C=CN=N4)CC5=CC=C(C=C5)F

InChI

InChI=1S/C28H25F2N5O3/c29-21-3-1-19(2-4-21)15-20-16-26(35(17-20)27(36)18-34-14-13-31-33-34)28(37)32-23-7-11-25(12-8-23)38-24-9-5-22(30)6-10-24/h1-14,20,26H,15-18H2,(H,32,37)/t20-,26+/m1/s1

InChIKey

YVPVVMYVUCYNPA-IBVKSMDESA-N

Compound name

(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-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]+	518.199846	219.2
[M+Na]+	540.181788	223.6
[M-H]-	516.185294	227.7
[M+NH4]+	535.226393	221.6
[M+K]+	556.155728	216.4
[M+H-H2O]+	500.189830	204.0
[M+HCOO]-	562.190771	233.5
[M+CH3COO]-	576.206421	224.8
[M+Na-2H]-	538.167236	213.3
[M]+	517.19202142	216.8
[M]-	517.19311858	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.199846

219.2

[M+Na]+

540.181788

223.6

[M-H]-

516.185294

227.7

[M+NH4]+

535.226393

221.6

[M+K]+

556.155728

216.4

[M+H-H2O]+

500.189830

204.0

[M+HCOO]-

562.190771

233.5

[M+CH3COO]-

576.206421

224.8

[M+Na-2H]-

538.167236

213.3

[M]+

517.19202142

216.8

[M]-

517.19311858

216.8

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

Chembl2018571

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe