PubChemLite - 12-oxo-n-phenyl-12h-phthaloperine-6-sulfonamide (C24H15N3O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NS(=O)(=O)C2=C3C4=C(C=CC=C4N5C(=N3)C6=CC=CC=C6C5=O)C=C2

InChI

InChI=1S/C24H15N3O3S/c28-24-18-11-5-4-10-17(18)23-25-22-20(31(29,30)26-16-8-2-1-3-9-16)14-13-15-7-6-12-19(21(15)22)27(23)24/h1-14,26H

InChIKey

QUIYYCNIFZFAID-UHFFFAOYSA-N

Compound name

3-oxo-N-phenyl-2,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene-13-sulfonamide

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]+	426.09068	197.3
[M+Na]+	448.07262	207.4
[M-H]-	424.07612	204.4
[M+NH4]+	443.11722	210.2
[M+K]+	464.04656	200.2
[M+H-H2O]+	408.08066	188.2
[M+HCOO]-	470.08160	209.2
[M+CH3COO]-	484.09725	206.5
[M+Na-2H]-	446.05807	205.2
[M]+	425.08285	202.3
[M]-	425.08395	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.09068

197.3

[M+Na]+

448.07262

207.4

[M-H]-

424.07612

204.4

[M+NH4]+

443.11722

210.2

[M+K]+

464.04656

200.2

[M+H-H2O]+

408.08066

188.2

[M+HCOO]-

470.08160

209.2

[M+CH3COO]-

484.09725

206.5

[M+Na-2H]-

446.05807

205.2

[M]+

425.08285

202.3

[M]-

425.08395

202.3

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

12-oxo-n-phenyl-12h-phthaloperine-6-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe