PubChemLite - 606951-63-7 (C24H25N5O4S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCCN2C3=C(C=C(C2=N)S(=O)(=O)C4=CC=CC=C4)C(=O)N5C=CC=CC5=N3

InChI

InChI=1S/C24H25N5O4S/c25-22-20(34(31,32)18-7-2-1-3-8-18)17-19-23(26-21-9-4-5-11-28(21)24(19)30)29(22)12-6-10-27-13-15-33-16-14-27/h1-5,7-9,11,17,25H,6,10,12-16H2

InChIKey

JHILIKMWZNKUNE-UHFFFAOYSA-N

Compound name

5-(benzenesulfonyl)-6-imino-7-(3-morpholin-4-ylpropyl)-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]+	480.17000	214.0
[M+Na]+	502.15194	222.5
[M-H]-	478.15544	220.2
[M+NH4]+	497.19654	216.3
[M+K]+	518.12588	215.3
[M+H-H2O]+	462.15998	201.5
[M+HCOO]-	524.16092	222.2
[M+CH3COO]-	538.17657	220.4
[M+Na-2H]-	500.13739	220.1
[M]+	479.16217	216.2
[M]-	479.16327	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.17000

214.0

[M+Na]+

502.15194

222.5

[M-H]-

478.15544

220.2

[M+NH4]+

497.19654

216.3

[M+K]+

518.12588

215.3

[M+H-H2O]+

462.15998

201.5

[M+HCOO]-

524.16092

222.2

[M+CH3COO]-

538.17657

220.4

[M+Na-2H]-

500.13739

220.1

[M]+

479.16217

216.2

[M]-

479.16327

216.2

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

606951-63-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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