57a5wq04ta (C18H24F2N6O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H24F2N6O3/c19-18(20)1-2-25(11-18)16(29)15-7-13(10-26(15)12-27)23-3-5-24(6-4-23)17-21-8-14(28)9-22-17/h8-9,12-13,15,28H,1-7,10-11H2/t13-,15-/m0/s1

InChIKey

BHSNEBFIJUPZMI-ZFWWWQNUSA-N

Compound name

(2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]pyrrolidine-1-carbaldehyde

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]+	411.195076	195.6
[M+Na]+	433.177018	200.6
[M-H]-	409.180524	196.6
[M+NH4]+	428.221623	201.8
[M+K]+	449.150958	195.3
[M+H-H2O]+	393.185060	181.9
[M+HCOO]-	455.186001	201.2
[M+CH3COO]-	469.201651	200.9
[M+Na-2H]-	431.162466	188.0
[M]+	410.18725142	186.6
[M]-	410.18834858	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.195076

195.6

[M+Na]+

433.177018

200.6

[M-H]-

409.180524

196.6

[M+NH4]+

428.221623

201.8

[M+K]+

449.150958

195.3

[M+H-H2O]+

393.185060

181.9

[M+HCOO]-

455.186001

201.2

[M+CH3COO]-

469.201651

200.9

[M+Na-2H]-

431.162466

188.0

[M]+

410.18725142

186.6

[M]-

410.18834858

186.6

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

57a5wq04ta

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe