PubChemLite - Schembl5453023 (C28H23FN8S)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=NC=CC3=C(C(=NN32)C4=CC=C(C=C4)F)C5=NC(=NC=C5)NC6=NC7=CC=CC=C7S6

InChI

InChI=1S/C28H23FN8S/c29-18-11-9-17(10-12-18)25-24(22-14-16-31-27(37(22)36-25)32-19-5-1-2-6-19)21-13-15-30-26(33-21)35-28-34-20-7-3-4-8-23(20)38-28/h3-4,7-16,19H,1-2,5-6H2,(H,31,32)(H,30,33,34,35)

InChIKey

FQDIXUQZQVCBHY-UHFFFAOYSA-N

Compound name

N-[4-[7-(cyclopentylamino)-2-(4-fluorophenyl)pyrazolo[1,5-c]pyrimidin-3-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-amine

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]+	523.18233	209.1
[M+Na]+	545.16427	220.4
[M-H]-	521.16777	221.0
[M+NH4]+	540.20887	214.7
[M+K]+	561.13821	210.5
[M+H-H2O]+	505.17231	198.0
[M+HCOO]-	567.17325	223.6
[M+CH3COO]-	581.18890	217.2
[M+Na-2H]-	543.14972	208.4
[M]+	522.17450	212.3
[M]-	522.17560	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.18233

209.1

[M+Na]+

545.16427

220.4

[M-H]-

521.16777

221.0

[M+NH4]+

540.20887

214.7

[M+K]+

561.13821

210.5

[M+H-H2O]+

505.17231

198.0

[M+HCOO]-

567.17325

223.6

[M+CH3COO]-

581.18890

217.2

[M+Na-2H]-

543.14972

208.4

[M]+

522.17450

212.3

[M]-

522.17560

212.3

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

Schembl5453023

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe