Chembl3527229 (C18H25F2N7O2)

Structural Information

Molecular Formula

SMILES

C1CN(CC1(F)F)C(=O)[C@@H]2C[C@@H](CN2C(=O)N)N3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C18H25F2N7O2/c19-18(20)2-5-26(12-18)15(28)14-10-13(11-27(14)16(21)29)24-6-8-25(9-7-24)17-22-3-1-4-23-17/h1,3-4,13-14H,2,5-12H2,(H2,21,29)/t13-,14-/m0/s1

InChIKey

INJVVUKKJYWKRZ-KBPBESRZSA-N

Compound name

(2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-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]+	410.211046	194.3
[M+Na]+	432.192988	198.0
[M-H]-	408.196494	196.0
[M+NH4]+	427.237593	200.6
[M+K]+	448.166928	193.2
[M+H-H2O]+	392.201030	180.2
[M+HCOO]-	454.201971	200.8
[M+CH3COO]-	468.217621	199.4
[M+Na-2H]-	430.178436	186.9
[M]+	409.20322142	183.4
[M]-	409.20431858	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.211046

194.3

[M+Na]+

432.192988

198.0

[M-H]-

408.196494

196.0

[M+NH4]+

427.237593

200.6

[M+K]+

448.166928

193.2

[M+H-H2O]+

392.201030

180.2

[M+HCOO]-

454.201971

200.8

[M+CH3COO]-

468.217621

199.4

[M+Na-2H]-

430.178436

186.9

[M]+

409.20322142

183.4

[M]-

409.20431858

183.4

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

Chembl3527229

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe