PubChemLite - Schembl14425400 (C27H28N6O3S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CCOC3=CC4=C(C=C3)S(=O)(=O)NC4(C)C)C5=NC=CN5C6=C(C=CN=C61)C

InChI

InChI=1S/C27H28N6O3S/c1-5-32-25-20(24-29-11-12-33(24)23-17(2)8-10-28-26(23)32)14-18(16-30-25)9-13-36-19-6-7-22-21(15-19)27(3,4)31-37(22,34)35/h6-8,10-12,14-16,31H,5,9,13H2,1-4H3

InChIKey

YKYHTBSALQUCTI-UHFFFAOYSA-N

Compound name

5-[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]-3,3-dimethyl-2H-1,2-benzothiazole 1,1-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]+	517.20162	228.0
[M+Na]+	539.18356	241.3
[M-H]-	515.18706	233.0
[M+NH4]+	534.22816	237.9
[M+K]+	555.15750	235.3
[M+H-H2O]+	499.19160	216.4
[M+HCOO]-	561.19254	234.2
[M+CH3COO]-	575.20819	234.7
[M+Na-2H]-	537.16901	227.0
[M]+	516.19379	233.8
[M]-	516.19489	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.20162

228.0

[M+Na]+

539.18356

241.3

[M-H]-

515.18706

233.0

[M+NH4]+

534.22816

237.9

[M+K]+

555.15750

235.3

[M+H-H2O]+

499.19160

216.4

[M+HCOO]-

561.19254

234.2

[M+CH3COO]-

575.20819

234.7

[M+Na-2H]-

537.16901

227.0

[M]+

516.19379

233.8

[M]-

516.19489

233.8

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

Schembl14425400

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe