PubChemLite - Nsc653855 (C25H17N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2C3=NC4=CC=CC=C4C=C3C5=NC6=CC=CC=C6N=C25

InChI

InChI=1S/C25H17N3O2S/c1-15-10-12-17(13-11-15)31(29,30)25-23-18(14-16-6-2-3-7-19(16)26-23)22-24(25)28-21-9-5-4-8-20(21)27-22/h2-14,25H,1H3

InChIKey

SDMIDEPAICYTQS-UHFFFAOYSA-N

Compound name

12-(4-methylphenyl)sulfonyl-3,10,14-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

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]+	424.11144	203.1
[M+Na]+	446.09338	216.0
[M-H]-	422.09688	210.5
[M+NH4]+	441.13798	215.2
[M+K]+	462.06732	207.4
[M+H-H2O]+	406.10142	193.2
[M+HCOO]-	468.10236	214.7
[M+CH3COO]-	482.11801	212.7
[M+Na-2H]-	444.07883	209.8
[M]+	423.10361	209.3
[M]-	423.10471	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.11144

203.1

[M+Na]+

446.09338

216.0

[M-H]-

422.09688

210.5

[M+NH4]+

441.13798

215.2

[M+K]+

462.06732

207.4

[M+H-H2O]+

406.10142

193.2

[M+HCOO]-

468.10236

214.7

[M+CH3COO]-

482.11801

212.7

[M+Na-2H]-

444.07883

209.8

[M]+

423.10361

209.3

[M]-

423.10471

209.3

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

Nsc653855

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe