477329-44-5 (C27H27N3O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H27N3O5S2/c1-33-18-10-8-17(9-11-18)30-26(32)24-21-6-4-5-7-22(21)37-25(24)29-27(30)36-15-23(31)28-16-12-19(34-2)14-20(13-16)35-3/h8-14H,4-7,15H2,1-3H3,(H,28,31)

InChIKey

HFWDMDHUNKEXLC-UHFFFAOYSA-N

Compound name

N-(3,5-dimethoxyphenyl)-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]+	538.146476	223.2
[M+Na]+	560.128418	231.0
[M-H]-	536.131924	231.5
[M+NH4]+	555.173023	230.0
[M+K]+	576.102358	224.6
[M+H-H2O]+	520.136460	214.3
[M+HCOO]-	582.137401	231.8
[M+CH3COO]-	596.153051	230.1
[M+Na-2H]-	558.113866	223.2
[M]+	537.13865142	232.3
[M]-	537.13974858	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.146476

223.2

[M+Na]+

560.128418

231.0

[M-H]-

536.131924

231.5

[M+NH4]+

555.173023

230.0

[M+K]+

576.102358

224.6

[M+H-H2O]+

520.136460

214.3

[M+HCOO]-

582.137401

231.8

[M+CH3COO]-

596.153051

230.1

[M+Na-2H]-

558.113866

223.2

[M]+

537.13865142

232.3

[M]-

537.13974858

232.3

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

477329-44-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe