618077-95-5 (C27H27N3O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H27N3O4S2/c1-5-6-13-29-18-11-8-7-10-17(18)21(24(29)31)23-25(32)30-22(19-12-9-14-35-19)20(26(33)34-15(2)3)16(4)28-27(30)36-23/h7-12,14-15,22H,5-6,13H2,1-4H3/b23-21-

InChIKey

OKVPEGBSIYWOJR-LNVKXUELSA-N

Compound name

propan-2-yl (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]+	522.151576	227.8
[M+Na]+	544.133518	239.5
[M-H]-	520.137024	238.2
[M+NH4]+	539.178123	239.5
[M+K]+	560.107458	233.3
[M+H-H2O]+	504.141560	223.4
[M+HCOO]-	566.142501	237.2
[M+CH3COO]-	580.158151	236.7
[M+Na-2H]-	542.118966	219.0
[M]+	521.14375142	239.6
[M]-	521.14484858	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.151576

227.8

[M+Na]+

544.133518

239.5

[M-H]-

520.137024

238.2

[M+NH4]+

539.178123

239.5

[M+K]+

560.107458

233.3

[M+H-H2O]+

504.141560

223.4

[M+HCOO]-

566.142501

237.2

[M+CH3COO]-

580.158151

236.7

[M+Na-2H]-

542.118966

219.0

[M]+

521.14375142

239.6

[M]-

521.14484858

239.6

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

618077-95-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe