PubChemLite - 611178-06-4 (C29H26N2O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)C(=O)OC)C(=O)/C(=C/C4=CC5=CC=CC=C5OC4C)/S2)C

InChI

InChI=1S/C29H26N2O6S/c1-5-36-28(34)24-16(2)30-29-31(25(24)18-10-12-19(13-11-18)27(33)35-4)26(32)23(38-29)15-21-14-20-8-6-7-9-22(20)37-17(21)3/h6-15,17,25H,5H2,1-4H3/b23-15-

InChIKey

UTZIPGJRTDJVNU-HAHDFKILSA-N

Compound name

ethyl (2Z)-5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-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]+	531.15848	229.4
[M+Na]+	553.14042	238.3
[M-H]-	529.14392	239.7
[M+NH4]+	548.18502	235.2
[M+K]+	569.11436	233.9
[M+H-H2O]+	513.14846	219.6
[M+HCOO]-	575.14940	239.8
[M+CH3COO]-	589.16505	237.1
[M+Na-2H]-	551.12587	225.7
[M]+	530.15065	238.8
[M]-	530.15175	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.15848

229.4

[M+Na]+

553.14042

238.3

[M-H]-

529.14392

239.7

[M+NH4]+

548.18502

235.2

[M+K]+

569.11436

233.9

[M+H-H2O]+

513.14846

219.6

[M+HCOO]-

575.14940

239.8

[M+CH3COO]-

589.16505

237.1

[M+Na-2H]-

551.12587

225.7

[M]+

530.15065

238.8

[M]-

530.15175

238.8

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

611178-06-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe