PubChemLite - Ro-24-4736 (C31H20ClN5OS)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C=C(S3)C#CCN4C5=CC=CC=C5C6=CC=CC=C6C4=O)C(=NC2)C7=CC=CC=C7Cl

InChI

InChI=1S/C31H20ClN5OS/c1-19-34-35-28-18-33-29(24-13-4-6-14-26(24)32)25-17-20(39-31(25)37(19)28)9-8-16-36-27-15-7-5-11-22(27)21-10-2-3-12-23(21)30(36)38/h2-7,10-15,17H,16,18H2,1H3

InChIKey

MPMZSZMDCRPSRF-UHFFFAOYSA-N

Compound name

5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one

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]+	546.11498	233.5
[M+Na]+	568.09692	251.5
[M+NH4]+	563.14152	237.9
[M+K]+	584.07086	239.1
[M-H]-	544.10042	232.5
[M+Na-2H]-	566.08237	237.1
[M]+	545.10715	236.3
[M]-	545.10825	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.11498

233.5

[M+Na]+

568.09692

251.5

[M+NH4]+

563.14152

237.9

[M+K]+

584.07086

239.1

[M-H]-

544.10042

232.5

[M+Na-2H]-

566.08237

237.1

[M]+

545.10715

236.3

[M]-

545.10825

236.3

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

Ro-24-4736

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe