PubChemLite - 6-oxa-3,9-dithia-2,4,7-triazadec-7-enoic acid, 5-oxo-2,4,8-trimethyl-, thiodi-4,1-phenylene ester (C26H32N6O8S5)

Structural Information

Molecular Formula

SMILES

C/C(=N\OC(=O)N(SN(C(=O)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)C)C)/SC

InChI

InChI=1S/C26H32N6O8S5/c1-17(41-7)27-39-25(35)31(5)44-29(3)23(33)37-19-9-13-21(14-10-19)43-22-15-11-20(12-16-22)38-24(34)30(4)45-32(6)26(36)40-28-18(2)42-8/h9-16H,1-8H3/b27-17+,28-18+

InChIKey

WQFXKKJUTHUNAO-XUIWWLCJSA-N

Compound name

methyl (1E)-N-[methyl-[methyl-[4-[4-[methyl-[methyl-[(E)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate

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]+	717.09578	265.6
[M+Na]+	739.07772	258.6
[M-H]-	715.08122	268.4
[M+NH4]+	734.12232	262.5
[M+K]+	755.05166	252.6
[M+H-H2O]+	699.08576	252.7
[M+HCOO]-	761.08670	260.5
[M+CH3COO]-	775.10235	285.2
[M+Na-2H]-	737.06317	271.0
[M]+	716.08795	269.0
[M]-	716.08905	269.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.09578

265.6

[M+Na]+

739.07772

258.6

[M-H]-

715.08122

268.4

[M+NH4]+

734.12232

262.5

[M+K]+

755.05166

252.6

[M+H-H2O]+

699.08576

252.7

[M+HCOO]-

761.08670

260.5

[M+CH3COO]-

775.10235

285.2

[M+Na-2H]-

737.06317

271.0

[M]+

716.08795

269.0

[M]-

716.08905

269.0

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

6-oxa-3,9-dithia-2,4,7-triazadec-7-enoic acid, 5-oxo-2,4,8-trimethyl-, thiodi-4,1-phenylene ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe