PubChemLite - Schembl14418916 (C31H34N6O5S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CCOC3=CC=CC4=C3CS(=O)(=O)N4CC(=O)OC(C)(C)C)C5=NC=CN5C6=C(C=CN=C61)C

InChI

InChI=1S/C31H34N6O5S/c1-6-35-29-22(28-33-13-14-36(28)27-20(2)10-12-32-30(27)35)16-21(17-34-29)11-15-41-25-9-7-8-24-23(25)19-43(39,40)37(24)18-26(38)42-31(3,4)5/h7-10,12-14,16-17H,6,11,15,18-19H2,1-5H3

InChIKey

YEPMJKIBUPCTOI-UHFFFAOYSA-N

Compound name

tert-butyl 2-[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-benzothiazol-1-yl]acetate

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]+	603.23842	250.9
[M+Na]+	625.22036	260.6
[M-H]-	601.22386	256.6
[M+NH4]+	620.26496	255.9
[M+K]+	641.19430	257.9
[M+H-H2O]+	585.22840	240.3
[M+HCOO]-	647.22934	254.9
[M+CH3COO]-	661.24499	255.6
[M+Na-2H]-	623.20581	248.9
[M]+	602.23059	259.4
[M]-	602.23169	259.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.23842

250.9

[M+Na]+

625.22036

260.6

[M-H]-

601.22386

256.6

[M+NH4]+

620.26496

255.9

[M+K]+

641.19430

257.9

[M+H-H2O]+

585.22840

240.3

[M+HCOO]-

647.22934

254.9

[M+CH3COO]-

661.24499

255.6

[M+Na-2H]-

623.20581

248.9

[M]+

602.23059

259.4

[M]-

602.23169

259.4

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

Schembl14418916

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe