PubChemLite - 606951-05-7 (C24H24ClN5O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCN4CCOCC4)S(=O)(=O)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C24H24ClN5O4S/c1-16-3-2-8-30-22(16)27-23-19(24(30)31)15-20(35(32,33)18-6-4-17(25)5-7-18)21(26)29(23)10-9-28-11-13-34-14-12-28/h2-8,15,26H,9-14H2,1H3

InChIKey

XUHOQUHNTYFNOR-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)sulfonyl-6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-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]+	514.13108	222.0
[M+Na]+	536.11302	232.5
[M-H]-	512.11652	228.8
[M+NH4]+	531.15762	224.3
[M+K]+	552.08696	224.9
[M+H-H2O]+	496.12106	210.0
[M+HCOO]-	558.12200	225.5
[M+CH3COO]-	572.13765	228.5
[M+Na-2H]-	534.09847	226.1
[M]+	513.12325	227.3
[M]-	513.12435	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.13108

222.0

[M+Na]+

536.11302

232.5

[M-H]-

512.11652

228.8

[M+NH4]+

531.15762

224.3

[M+K]+

552.08696

224.9

[M+H-H2O]+

496.12106

210.0

[M+HCOO]-

558.12200

225.5

[M+CH3COO]-

572.13765

228.5

[M+Na-2H]-

534.09847

226.1

[M]+

513.12325

227.3

[M]-

513.12435

227.3

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

606951-05-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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