CID 9588368

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

Molecular Formula
C26H32N6O8S5
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.0885 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.09578 227.0
[M+Na]+ 739.07772 225.3
[M+NH4]+ 734.12232 227.8
[M+K]+ 755.05166 219.9
[M-H]- 715.08122 228.4
[M+Na-2H]- 737.06317 231.1
[M]+ 716.08795 228.2
[M]- 716.08905 228.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.