PubChemLite - 618078-05-0 (C28H29N3O4S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=CC=CC=C2/C(=C/3\C(=O)N4C(C(=C(N=C4S3)C)C(=O)OCC(C)C)C5=CC=CS5)/C1=O

InChI

InChI=1S/C28H29N3O4S2/c1-5-6-13-30-19-11-8-7-10-18(19)22(25(30)32)24-26(33)31-23(20-12-9-14-36-20)21(17(4)29-28(31)37-24)27(34)35-15-16(2)3/h7-12,14,16,23H,5-6,13,15H2,1-4H3/b24-22-

InChIKey

HVUVUUUKHXJAFU-GYHWCHFESA-N

Compound name

2-methylpropyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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]+	536.16728	231.8
[M+Na]+	558.14922	242.9
[M-H]-	534.15272	241.9
[M+NH4]+	553.19382	242.8
[M+K]+	574.12316	236.6
[M+H-H2O]+	518.15726	227.1
[M+HCOO]-	580.15820	240.8
[M+CH3COO]-	594.17385	240.2
[M+Na-2H]-	556.13467	222.5
[M]+	535.15945	243.8
[M]-	535.16055	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.16728

231.8

[M+Na]+

558.14922

242.9

[M-H]-

534.15272

241.9

[M+NH4]+

553.19382

242.8

[M+K]+

574.12316

236.6

[M+H-H2O]+

518.15726

227.1

[M+HCOO]-

580.15820

240.8

[M+CH3COO]-

594.17385

240.2

[M+Na-2H]-

556.13467

222.5

[M]+

535.15945

243.8

[M]-

535.16055

243.8

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

618078-05-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe