Chembl3542353 (C28H28Cl2N2O2S2)

Structural Information

Molecular Formula

SMILES

C1CN(CC2=C1S(=O)C3C2C45CCN(CC4=CC3S5=O)CC6=CC=CC=C6Cl)CC7=CC=CC=C7Cl

InChI

InChI=1S/C28H28Cl2N2O2S2/c29-22-7-3-1-5-18(22)14-31-11-9-24-21(17-31)26-27(35(24)33)25-13-20-16-32(12-10-28(20,26)36(25)34)15-19-6-2-4-8-23(19)30/h1-8,13,25-27H,9-12,14-17H2

InChIKey

CQFPOEHJTLVPFO-UHFFFAOYSA-N

Compound name

5,15-bis[(2-chlorophenyl)methyl]-9lambda4,18lambda4-dithia-5,15-diazapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3(8),12-diene 9,18-dioxide

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]+	559.104176	230.1
[M+Na]+	581.086118	240.8
[M-H]-	557.089624	239.1
[M+NH4]+	576.130723	246.4
[M+K]+	597.060058	233.3
[M+H-H2O]+	541.094160	226.0
[M+HCOO]-	603.095101	224.5
[M+CH3COO]-	617.110751	237.0
[M+Na-2H]-	579.071566	223.1
[M]+	558.09635142	237.1
[M]-	558.09744858	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.104176

230.1

[M+Na]+

581.086118

240.8

[M-H]-

557.089624

239.1

[M+NH4]+

576.130723

246.4

[M+K]+

597.060058

233.3

[M+H-H2O]+

541.094160

226.0

[M+HCOO]-

603.095101

224.5

[M+CH3COO]-

617.110751

237.0

[M+Na-2H]-

579.071566

223.1

[M]+

558.09635142

237.1

[M]-

558.09744858

237.1

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

Chembl3542353

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe