477330-94-2 (C27H27N3O4S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC

InChI

InChI=1S/C27H27N3O4S2/c1-3-34-20-12-8-17(9-13-20)28-23(31)16-35-27-29-25-24(21-6-4-5-7-22(21)36-25)26(32)30(27)18-10-14-19(33-2)15-11-18/h8-15H,3-7,16H2,1-2H3,(H,28,31)

InChIKey

NUHWFVPCQSTVIQ-UHFFFAOYSA-N

Compound name

N-(4-ethoxyphenyl)-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]+	522.151576	219.6
[M+Na]+	544.133518	227.3
[M-H]-	520.137024	227.7
[M+NH4]+	539.178123	227.1
[M+K]+	560.107458	220.0
[M+H-H2O]+	504.141560	210.7
[M+HCOO]-	566.142501	228.2
[M+CH3COO]-	580.158151	226.6
[M+Na-2H]-	542.118966	219.8
[M]+	521.14375142	227.0
[M]-	521.14484858	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.151576

219.6

[M+Na]+

544.133518

227.3

[M-H]-

520.137024

227.7

[M+NH4]+

539.178123

227.1

[M+K]+

560.107458

220.0

[M+H-H2O]+

504.141560

210.7

[M+HCOO]-

566.142501

228.2

[M+CH3COO]-

580.158151

226.6

[M+Na-2H]-

542.118966

219.8

[M]+

521.14375142

227.0

[M]-

521.14484858

227.0

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

477330-94-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe