PubChemLite - 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]+	411.19508	195.6
[M+Na]+	433.17702	200.6
[M-H]-	409.18052	196.6
[M+NH4]+	428.22162	201.8
[M+K]+	449.15096	195.3
[M+H-H2O]+	393.18506	181.9
[M+HCOO]-	455.18600	201.2
[M+CH3COO]-	469.20165	200.9
[M+Na-2H]-	431.16247	188.0
[M]+	410.18725	186.6
[M]-	410.18835	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.19508

195.6

[M+Na]+

433.17702

200.6

[M-H]-

409.18052

196.6

[M+NH4]+

428.22162

201.8

[M+K]+

449.15096

195.3

[M+H-H2O]+

393.18506

181.9

[M+HCOO]-

455.18600

201.2

[M+CH3COO]-

469.20165

200.9

[M+Na-2H]-

431.16247

188.0

[M]+

410.18725

186.6

[M]-

410.18835

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

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