477330-54-4 (C27H27N3O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC

InChI

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

InChIKey

YZMQHAXFYRYIFC-UHFFFAOYSA-N

Compound name

N-(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]+	522.151576	220.7
[M+Na]+	544.133518	229.1
[M-H]-	520.137024	229.1
[M+NH4]+	539.178123	228.5
[M+K]+	560.107458	221.9
[M+H-H2O]+	504.141560	211.9
[M+HCOO]-	566.142501	229.2
[M+CH3COO]-	580.158151	228.0
[M+Na-2H]-	542.118966	220.2
[M]+	521.14375142	228.6
[M]-	521.14484858	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.151576

220.7

[M+Na]+

544.133518

229.1

[M-H]-

520.137024

229.1

[M+NH4]+

539.178123

228.5

[M+K]+

560.107458

221.9

[M+H-H2O]+

504.141560

211.9

[M+HCOO]-

566.142501

229.2

[M+CH3COO]-

580.158151

228.0

[M+Na-2H]-

542.118966

220.2

[M]+

521.14375142

228.6

[M]-

521.14484858

228.6

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

477330-54-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe