PubChemLite - Lky53x4zhs (C18H25F2N7O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H25F2N7O3/c19-18(20)1-2-26(11-18)15(29)14-7-12(10-27(14)16(21)30)24-3-5-25(6-4-24)17-22-8-13(28)9-23-17/h8-9,12,14,28H,1-7,10-11H2,(H2,21,30)/t12-,14-/m0/s1

InChIKey

VCCFQBLZHYOGRY-JSGCOSHPSA-N

Compound name

(2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[4-(5-hydroxypyrimidin-2-yl)piperazin-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]+	426.20598	197.2
[M+Na]+	448.18792	201.1
[M-H]-	424.19142	198.2
[M+NH4]+	443.23252	202.4
[M+K]+	464.16186	196.3
[M+H-H2O]+	408.19596	184.1
[M+HCOO]-	470.19690	202.5
[M+CH3COO]-	484.21255	201.9
[M+Na-2H]-	446.17337	189.2
[M]+	425.19815	186.4
[M]-	425.19925	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.20598

197.2

[M+Na]+

448.18792

201.1

[M-H]-

424.19142

198.2

[M+NH4]+

443.23252

202.4

[M+K]+

464.16186

196.3

[M+H-H2O]+

408.19596

184.1

[M+HCOO]-

470.19690

202.5

[M+CH3COO]-

484.21255

201.9

[M+Na-2H]-

446.17337

189.2

[M]+

425.19815

186.4

[M]-

425.19925

186.4

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

Lky53x4zhs

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe