Chembl3527572 (C17H24F2N6O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H24F2N6O5S/c18-17(19)1-2-25(11-17)15(26)14-7-12(8-20-14)23-3-5-24(6-4-23)16-21-9-13(10-22-16)30-31(27,28)29/h9-10,12,14,20H,1-8,11H2,(H,27,28,29)/t12-,14-/m0/s1

InChIKey

XDZDKTCTKCJWOP-JSGCOSHPSA-N

Compound name

[2-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrimidin-5-yl] hydrogen sulfate

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]+	463.156976	200.7
[M+Na]+	485.138918	205.3
[M-H]-	461.142424	200.8
[M+NH4]+	480.183523	204.9
[M+K]+	501.112858	201.1
[M+H-H2O]+	445.146960	190.5
[M+HCOO]-	507.147901	200.2
[M+CH3COO]-	521.163551	220.1
[M+Na-2H]-	483.124366	195.0
[M]+	462.14915142	194.0
[M]-	462.15024858	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.156976

200.7

[M+Na]+

485.138918

205.3

[M-H]-

461.142424

200.8

[M+NH4]+

480.183523

204.9

[M+K]+

501.112858

201.1

[M+H-H2O]+

445.146960

190.5

[M+HCOO]-

507.147901

200.2

[M+CH3COO]-

521.163551

220.1

[M+Na-2H]-

483.124366

195.0

[M]+

462.14915142

194.0

[M]-

462.15024858

194.0

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

Chembl3527572

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe