PubChemLite - Schembl14418918 (C25H24N6O3S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CCOC3=CC=CC4=C3CS(=O)(=O)N4)C5=NC=CN5C6=C(C=CN=C61)C

InChI

InChI=1S/C25H24N6O3S/c1-3-30-24-18(23-27-10-11-31(23)22-16(2)7-9-26-25(22)30)13-17(14-28-24)8-12-34-21-6-4-5-20-19(21)15-35(32,33)29-20/h4-7,9-11,13-14,29H,3,8,12,15H2,1-2H3

InChIKey

ICWZZAYMZQCNSG-UHFFFAOYSA-N

Compound name

4-[2-(13-ethyl-18-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-9-yl)ethoxy]-1,3-dihydro-2,1-benzothiazole 2,2-dioxide

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]+	489.17034	220.2
[M+Na]+	511.15228	232.7
[M-H]-	487.15578	225.1
[M+NH4]+	506.19688	229.2
[M+K]+	527.12622	227.1
[M+H-H2O]+	471.16032	209.3
[M+HCOO]-	533.16126	227.2
[M+CH3COO]-	547.17691	227.1
[M+Na-2H]-	509.13773	219.5
[M]+	488.16251	224.7
[M]-	488.16361	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.17034

220.2

[M+Na]+

511.15228

232.7

[M-H]-

487.15578

225.1

[M+NH4]+

506.19688

229.2

[M+K]+

527.12622

227.1

[M+H-H2O]+

471.16032

209.3

[M+HCOO]-

533.16126

227.2

[M+CH3COO]-

547.17691

227.1

[M+Na-2H]-

509.13773

219.5

[M]+

488.16251

224.7

[M]-

488.16361

224.7

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

Schembl14418918

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe