PubChemLite - Schembl14014906 (C29H26N4O3S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)/C=C\4/C(=O)NC(=O)S4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C29H26N4O3S/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/h1,3-4,7-8,11-17,21H,2,5-6,9-10,18H2,(H,32,34,35)/b25-15-

InChIKey

KUBVEQNXBMMCBF-MYYYXRDXSA-N

Compound name

(5Z)-5-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-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]+	511.17986	222.2
[M+Na]+	533.16180	228.9
[M-H]-	509.16530	232.5
[M+NH4]+	528.20640	226.7
[M+K]+	549.13574	219.7
[M+H-H2O]+	493.16984	210.9
[M+HCOO]-	555.17078	230.8
[M+CH3COO]-	569.18643	228.1
[M+Na-2H]-	531.14725	215.5
[M]+	510.17203	220.4
[M]-	510.17313	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.17986

222.2

[M+Na]+

533.16180

228.9

[M-H]-

509.16530

232.5

[M+NH4]+

528.20640

226.7

[M+K]+

549.13574

219.7

[M+H-H2O]+

493.16984

210.9

[M+HCOO]-

555.17078

230.8

[M+CH3COO]-

569.18643

228.1

[M+Na-2H]-

531.14725

215.5

[M]+

510.17203

220.4

[M]-

510.17313

220.4

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

Schembl14014906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe