618431-96-2 (C29H31N3O3S2)

Structural Information

Molecular Formula

SMILES

CCC(C)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/C29H31N3O3S2/c1-4-18(2)19-9-11-20(12-10-19)30-25(33)17-36-29-31-27-26(23-7-5-6-8-24(23)37-27)28(34)32(29)21-13-15-22(35-3)16-14-21/h9-16,18H,4-8,17H2,1-3H3,(H,30,33)

InChIKey

XNDHJKREFYWUOR-UHFFFAOYSA-N

Compound name

N-(4-butan-2-ylphenyl)-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]+	534.187936	224.5
[M+Na]+	556.169878	231.2
[M-H]-	532.173384	232.3
[M+NH4]+	551.214483	231.6
[M+K]+	572.143818	223.5
[M+H-H2O]+	516.177920	215.6
[M+HCOO]-	578.178861	231.2
[M+CH3COO]-	592.194511	230.8
[M+Na-2H]-	554.155326	222.7
[M]+	533.18011142	230.8
[M]-	533.18120858	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.187936

224.5

[M+Na]+

556.169878

231.2

[M-H]-

532.173384

232.3

[M+NH4]+

551.214483

231.6

[M+K]+

572.143818

223.5

[M+H-H2O]+

516.177920

215.6

[M+HCOO]-

578.178861

231.2

[M+CH3COO]-

592.194511

230.8

[M+Na-2H]-

554.155326

222.7

[M]+

533.18011142

230.8

[M]-

533.18120858

230.8

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

618431-96-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe