618078-02-7 (C27H27N3O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H27N3O5S2/c1-4-5-12-29-18-10-7-6-9-17(18)21(24(29)31)23-25(32)30-22(19-11-8-15-36-19)20(16(2)28-27(30)37-23)26(33)35-14-13-34-3/h6-11,15,22H,4-5,12-14H2,1-3H3/b23-21-

InChIKey

VUFWRYDOQAQWPL-LNVKXUELSA-N

Compound name

2-methoxyethyl (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]+	538.146476	230.6
[M+Na]+	560.128418	242.2
[M-H]-	536.131924	240.8
[M+NH4]+	555.173023	241.5
[M+K]+	576.102358	236.2
[M+H-H2O]+	520.136460	225.8
[M+HCOO]-	582.137401	241.2
[M+CH3COO]-	596.153051	239.4
[M+Na-2H]-	558.113866	223.0
[M]+	537.13865142	244.0
[M]-	537.13974858	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.146476

230.6

[M+Na]+

560.128418

242.2

[M-H]-

536.131924

240.8

[M+NH4]+

555.173023

241.5

[M+K]+

576.102358

236.2

[M+H-H2O]+

520.136460

225.8

[M+HCOO]-

582.137401

241.2

[M+CH3COO]-

596.153051

239.4

[M+Na-2H]-

558.113866

223.0

[M]+

537.13865142

244.0

[M]-

537.13974858

244.0

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

618078-02-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe