PubChemLite - 132418-64-5 (C23H24ClN7O4S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NS(=O)(=O)N5CCOCC5)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C23H24ClN7O4S2/c1-14-26-27-19-12-25-21(15-4-2-3-5-17(15)24)20-16-6-7-29(13-18(16)36-22(20)31(14)19)23(32)28-37(33,34)30-8-10-35-11-9-30/h2-5H,6-13H2,1H3,(H,28,32)

InChIKey

FKLMICSXIBTPHY-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide

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]+	562.10928	226.7
[M+Na]+	584.09122	236.9
[M+NH4]+	579.13582	231.0
[M+K]+	600.06516	232.5
[M-H]-	560.09472	229.9
[M+Na-2H]-	582.07667	228.7
[M]+	561.10145	230.0
[M]-	561.10255	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.10928

226.7

[M+Na]+

584.09122

236.9

[M+NH4]+

579.13582

231.0

[M+K]+

600.06516

232.5

[M-H]-

560.09472

229.9

[M+Na-2H]-

582.07667

228.7

[M]+

561.10145

230.0

[M]-

561.10255

230.0

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

132418-64-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe