PubChemLite - 476485-63-9 (C27H26ClN3O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1Cl)OC)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC

InChI

InChI=1S/C27H26ClN3O4S2/c1-15-12-20(21(35-3)13-19(15)28)29-23(32)14-36-27-30-25-24(18-6-4-5-7-22(18)37-25)26(33)31(27)16-8-10-17(34-2)11-9-16/h8-13H,4-7,14H2,1-3H3,(H,29,32)

InChIKey

ORVOMWUWYJJSGU-UHFFFAOYSA-N

Compound name

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

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]+	556.11263	226.6
[M+Na]+	578.09457	236.1
[M-H]-	554.09807	235.4
[M+NH4]+	573.13917	234.2
[M+K]+	594.06851	228.4
[M+H-H2O]+	538.10261	218.7
[M+HCOO]-	600.10355	230.6
[M+CH3COO]-	614.11920	233.7
[M+Na-2H]-	576.08002	225.1
[M]+	555.10480	237.2
[M]-	555.10590	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.11263

226.6

[M+Na]+

578.09457

236.1

[M-H]-

554.09807

235.4

[M+NH4]+

573.13917

234.2

[M+K]+

594.06851

228.4

[M+H-H2O]+

538.10261

218.7

[M+HCOO]-

600.10355

230.6

[M+CH3COO]-

614.11920

233.7

[M+Na-2H]-

576.08002

225.1

[M]+

555.10480

237.2

[M]-

555.10590

237.2

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

476485-63-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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