PubChemLite - Schembl14014950 (C29H28N4O3S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)CC4C(=O)NC(=O)S4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C29H28N4O3S/c34-28-25(37-29(35)32-28)15-22-16-31-33-26(21-9-5-2-6-10-21)24(17-30-27(22)33)20-11-13-23(14-12-20)36-18-19-7-3-1-4-8-19/h1,3-4,7-8,11-14,16-17,21,25H,2,5-6,9-10,15,18H2,(H,32,34,35)

InChIKey

FTXLSCBKUDHIMN-UHFFFAOYSA-N

Compound name

5-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1,3-thiazolidine-2,4-dione

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]+	513.19551	221.6
[M+Na]+	535.17745	227.9
[M-H]-	511.18095	231.8
[M+NH4]+	530.22205	226.0
[M+K]+	551.15139	219.3
[M+H-H2O]+	495.18549	210.3
[M+HCOO]-	557.18643	230.1
[M+CH3COO]-	571.20208	227.5
[M+Na-2H]-	533.16290	215.0
[M]+	512.18768	220.6
[M]-	512.18878	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.19551

221.6

[M+Na]+

535.17745

227.9

[M-H]-

511.18095

231.8

[M+NH4]+

530.22205

226.0

[M+K]+

551.15139

219.3

[M+H-H2O]+

495.18549

210.3

[M+HCOO]-

557.18643

230.1

[M+CH3COO]-

571.20208

227.5

[M+Na-2H]-

533.16290

215.0

[M]+

512.18768

220.6

[M]-

512.18878

220.6

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

Schembl14014950

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe