Uaw79ye7gf (C17H24F2N6O2)

Structural Information

Molecular Formula

SMILES

C1CN(CC1(F)F)C(=O)[C@@H]2C[C@@H](CN2)N3CCN(CC3)C4=NC=C(C=N4)O

InChI

InChI=1S/C17H24F2N6O2/c18-17(19)1-2-25(11-17)15(27)14-7-12(8-20-14)23-3-5-24(6-4-23)16-21-9-13(26)10-22-16/h9-10,12,14,20,26H,1-8,11H2/t12-,14-/m0/s1

InChIKey

KVBSCTHYNPVKDO-JSGCOSHPSA-N

Compound name

(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone

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]+	383.200146	189.7
[M+Na]+	405.182088	193.8
[M-H]-	381.185594	189.1
[M+NH4]+	400.226693	196.3
[M+K]+	421.156028	187.9
[M+H-H2O]+	365.190130	175.9
[M+HCOO]-	427.191071	193.8
[M+CH3COO]-	441.206721	194.5
[M+Na-2H]-	403.167536	182.6
[M]+	382.19232142	177.6
[M]-	382.19341858	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.200146

189.7

[M+Na]+

405.182088

193.8

[M-H]-

381.185594

189.1

[M+NH4]+

400.226693

196.3

[M+K]+

421.156028

187.9

[M+H-H2O]+

365.190130

175.9

[M+HCOO]-

427.191071

193.8

[M+CH3COO]-

441.206721

194.5

[M+Na-2H]-

403.167536

182.6

[M]+

382.19232142

177.6

[M]-

382.19341858

177.6

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

Uaw79ye7gf

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe