PubChemLite - Schembl14418921 (C27H26N6O3S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N3C(=CN=C3C4=C1N=CC(=C4)CCOC5=CC=CC6=C5C=CS(=O)(=O)N6C)C

InChI

InChI=1S/C27H26N6O3S/c1-4-32-25-21(26-29-16-18(2)33(26)23-8-6-12-28-27(23)32)15-19(17-30-25)10-13-36-24-9-5-7-22-20(24)11-14-37(34,35)31(22)3/h5-9,11-12,14-17H,4,10,13H2,1-3H3

InChIKey

ILFNFWIBGJZGGR-UHFFFAOYSA-N

Compound name

5-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-1-methyl-2lambda6,1-benzothiazine 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]+	515.18598	230.1
[M+Na]+	537.16792	242.7
[M-H]-	513.17142	235.1
[M+NH4]+	532.21252	236.7
[M+K]+	553.14186	237.3
[M+H-H2O]+	497.17596	217.1
[M+HCOO]-	559.17690	236.3
[M+CH3COO]-	573.19255	236.3
[M+Na-2H]-	535.15337	231.2
[M]+	514.17815	235.5
[M]-	514.17925	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.18598

230.1

[M+Na]+

537.16792

242.7

[M-H]-

513.17142

235.1

[M+NH4]+

532.21252

236.7

[M+K]+

553.14186

237.3

[M+H-H2O]+

497.17596

217.1

[M+HCOO]-

559.17690

236.3

[M+CH3COO]-

573.19255

236.3

[M+Na-2H]-

535.15337

231.2

[M]+

514.17815

235.5

[M]-

514.17925

235.5

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

Schembl14418921

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe