PubChemLite - Schembl14418913 (C28H28N6O5S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CCOC3=CC=CC4=C3CS(=O)(=O)N4C(=O)OCC)C5=NC=CN5C6=C(C=CN=C61)C

InChI

InChI=1S/C28H28N6O5S/c1-4-32-26-20(25-30-12-13-33(25)24-18(3)9-11-29-27(24)32)15-19(16-31-26)10-14-39-23-8-6-7-22-21(23)17-40(36,37)34(22)28(35)38-5-2/h6-9,11-13,15-16H,4-5,10,14,17H2,1-3H3

InChIKey

KAXGPEDXDVKXQQ-UHFFFAOYSA-N

Compound name

ethyl 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]-2,2-dioxo-3H-2,1-benzothiazole-1-carboxylate

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]+	561.19148	236.6
[M+Na]+	583.17342	247.7
[M-H]-	559.17692	242.5
[M+NH4]+	578.21802	243.1
[M+K]+	599.14736	244.3
[M+H-H2O]+	543.18146	225.6
[M+HCOO]-	605.18240	243.1
[M+CH3COO]-	619.19805	242.5
[M+Na-2H]-	581.15887	234.3
[M]+	560.18365	244.8
[M]-	560.18475	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.19148

236.6

[M+Na]+

583.17342

247.7

[M-H]-

559.17692

242.5

[M+NH4]+

578.21802

243.1

[M+K]+

599.14736

244.3

[M+H-H2O]+

543.18146

225.6

[M+HCOO]-

605.18240

243.1

[M+CH3COO]-

619.19805

242.5

[M+Na-2H]-

581.15887

234.3

[M]+

560.18365

244.8

[M]-

560.18475

244.8

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

Schembl14418913

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe