477329-17-2 (C27H25N3O5S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=C(C=C4)C(=O)OC)SC5=C3CCCC5

InChI

InChI=1S/C27H25N3O5S2/c1-34-19-13-11-18(12-14-19)30-25(32)23-20-5-3-4-6-21(20)37-24(23)29-27(30)36-15-22(31)28-17-9-7-16(8-10-17)26(33)35-2/h7-14H,3-6,15H2,1-2H3,(H,28,31)

InChIKey

ZVHCHLVIMOPJJX-UHFFFAOYSA-N

Compound name

methyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

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]+	536.130816	222.3
[M+Na]+	558.112758	229.2
[M-H]-	534.116264	230.4
[M+NH4]+	553.157363	228.9
[M+K]+	574.086698	223.0
[M+H-H2O]+	518.120800	213.6
[M+HCOO]-	580.121741	230.1
[M+CH3COO]-	594.137391	228.9
[M+Na-2H]-	556.098206	222.2
[M]+	535.12299142	229.8
[M]-	535.12408858	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.130816

222.3

[M+Na]+

558.112758

229.2

[M-H]-

534.116264

230.4

[M+NH4]+

553.157363

228.9

[M+K]+

574.086698

223.0

[M+H-H2O]+

518.120800

213.6

[M+HCOO]-

580.121741

230.1

[M+CH3COO]-

594.137391

228.9

[M+Na-2H]-

556.098206

222.2

[M]+

535.12299142

229.8

[M]-

535.12408858

229.8

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

477329-17-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe