PubChemLite - 477329-07-0 (C26H25N3O4S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC

InChI

InChI=1S/C26H25N3O4S2/c1-32-18-11-7-16(8-12-18)27-22(30)15-34-26-28-24-23(20-5-3-4-6-21(20)35-24)25(31)29(26)17-9-13-19(33-2)14-10-17/h7-14H,3-6,15H2,1-2H3,(H,27,30)

InChIKey

YSMBPLKRZVIPHB-UHFFFAOYSA-N

Compound name

N-(4-methoxyphenyl)-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]+	508.13594	215.7
[M+Na]+	530.11788	223.9
[M-H]-	506.12138	224.1
[M+NH4]+	525.16248	223.9
[M+K]+	546.09182	216.8
[M+H-H2O]+	490.12592	207.0
[M+HCOO]-	552.12686	224.7
[M+CH3COO]-	566.14251	223.2
[M+Na-2H]-	528.10333	216.3
[M]+	507.12811	222.9
[M]-	507.12921	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.13594

215.7

[M+Na]+

530.11788

223.9

[M-H]-

506.12138

224.1

[M+NH4]+

525.16248

223.9

[M+K]+

546.09182

216.8

[M+H-H2O]+

490.12592

207.0

[M+HCOO]-

552.12686

224.7

[M+CH3COO]-

566.14251

223.2

[M+Na-2H]-

528.10333

216.3

[M]+

507.12811

222.9

[M]-

507.12921

222.9

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

477329-07-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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