PubChemLite - Nsc648404 (C23H15N5O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)S(=O)(=O)C2=C(C3=NC4=CC=CC=C4N3C5=NC6=CC=CC=C6N=C25)N

InChI

InChI=1S/C23H15N5O2S/c24-19-21(31(29,30)14-8-2-1-3-9-14)20-23(26-16-11-5-4-10-15(16)25-20)28-18-13-7-6-12-17(18)27-22(19)28/h1-13H,24H2

InChIKey

QMMXPFLPMUAXCB-UHFFFAOYSA-N

Compound name

12-(benzenesulfonyl)-2,9,14,21-tetrazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaen-11-amine

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]+	426.10192	200.0
[M+Na]+	448.08386	213.9
[M-H]-	424.08736	206.4
[M+NH4]+	443.12846	210.3
[M+K]+	464.05780	205.0
[M+H-H2O]+	408.09190	190.3
[M+HCOO]-	470.09284	212.8
[M+CH3COO]-	484.10849	209.5
[M+Na-2H]-	446.06931	209.2
[M]+	425.09409	206.2
[M]-	425.09519	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.10192

200.0

[M+Na]+

448.08386

213.9

[M-H]-

424.08736

206.4

[M+NH4]+

443.12846

210.3

[M+K]+

464.05780

205.0

[M+H-H2O]+

408.09190

190.3

[M+HCOO]-

470.09284

212.8

[M+CH3COO]-

484.10849

209.5

[M+Na-2H]-

446.06931

209.2

[M]+

425.09409

206.2

[M]-

425.09519

206.2

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

Nsc648404

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe