PubChemLite - Nsc648405 (C24H17N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=C(C3=NC4=CC=CC=C4N3C5=NC6=CC=CC=C6N=C25)N

InChI

InChI=1S/C24H17N5O2S/c1-14-10-12-15(13-11-14)32(30,31)22-20(25)23-28-18-8-4-5-9-19(18)29(23)24-21(22)26-16-6-2-3-7-17(16)27-24/h2-13H,25H2,1H3

InChIKey

XVENTCJALKLFPV-UHFFFAOYSA-N

Compound name

12-(4-methylphenyl)sulfonyl-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]+	440.11758	206.3
[M+Na]+	462.09952	220.4
[M-H]-	438.10302	212.8
[M+NH4]+	457.14412	216.3
[M+K]+	478.07346	211.4
[M+H-H2O]+	422.10756	196.4
[M+HCOO]-	484.10850	218.6
[M+CH3COO]-	498.12415	215.5
[M+Na-2H]-	460.08497	214.2
[M]+	439.10975	213.1
[M]-	439.11085	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.11758

206.3

[M+Na]+

462.09952

220.4

[M-H]-

438.10302

212.8

[M+NH4]+

457.14412

216.3

[M+K]+

478.07346

211.4

[M+H-H2O]+

422.10756

196.4

[M+HCOO]-

484.10850

218.6

[M+CH3COO]-

498.12415

215.5

[M+Na-2H]-

460.08497

214.2

[M]+

439.10975

213.1

[M]-

439.11085

213.1

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

Nsc648405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe