566193-49-5 (C29H32N4O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H32N4O3S2/c1-4-32(5-2)20-12-10-19(11-13-20)30-25(34)18-37-29-31-27-26(23-8-6-7-9-24(23)38-27)28(35)33(29)21-14-16-22(36-3)17-15-21/h10-17H,4-9,18H2,1-3H3,(H,30,34)

InChIKey

VZJWLEKIQVLTEV-UHFFFAOYSA-N

Compound name

N-[4-(diethylamino)phenyl]-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]+	549.198876	227.1
[M+Na]+	571.180818	233.2
[M-H]-	547.184324	235.9
[M+NH4]+	566.225423	233.7
[M+K]+	587.154758	226.2
[M+H-H2O]+	531.188860	217.5
[M+HCOO]-	593.189801	236.0
[M+CH3COO]-	607.205451	233.3
[M+Na-2H]-	569.166266	226.8
[M]+	548.19105142	234.3
[M]-	548.19214858	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.198876

227.1

[M+Na]+

571.180818

233.2

[M-H]-

547.184324

235.9

[M+NH4]+

566.225423

233.7

[M+K]+

587.154758

226.2

[M+H-H2O]+

531.188860

217.5

[M+HCOO]-

593.189801

236.0

[M+CH3COO]-

607.205451

233.3

[M+Na-2H]-

569.166266

226.8

[M]+

548.19105142

234.3

[M]-

548.19214858

234.3

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

566193-49-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe