618432-33-0 (C30H34N4O3S2)

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)OCC

InChI

InChI=1S/C30H34N4O3S2/c1-4-33(5-2)21-13-11-20(12-14-21)31-26(35)19-38-30-32-28-27(24-9-7-8-10-25(24)39-28)29(36)34(30)22-15-17-23(18-16-22)37-6-3/h11-18H,4-10,19H2,1-3H3,(H,31,35)

InChIKey

YVECSPOFXKABCF-UHFFFAOYSA-N

Compound name

N-[4-(diethylamino)phenyl]-2-[[3-(4-ethoxyphenyl)-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]+	563.214476	230.9
[M+Na]+	585.196418	236.5
[M-H]-	561.199924	239.4
[M+NH4]+	580.241023	237.0
[M+K]+	601.170358	229.3
[M+H-H2O]+	545.204460	221.1
[M+HCOO]-	607.205401	239.5
[M+CH3COO]-	621.221051	236.7
[M+Na-2H]-	583.181866	230.2
[M]+	562.20665142	238.4
[M]-	562.20774858	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.214476

230.9

[M+Na]+

585.196418

236.5

[M-H]-

561.199924

239.4

[M+NH4]+

580.241023

237.0

[M+K]+

601.170358

229.3

[M+H-H2O]+

545.204460

221.1

[M+HCOO]-

607.205401

239.5

[M+CH3COO]-

621.221051

236.7

[M+Na-2H]-

583.181866

230.2

[M]+

562.20665142

238.4

[M]-

562.20774858

238.4

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

618432-33-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe