CID 9588690

1,2-phenylene 5-oxo-2,4,8-trimethyl-6-oxa-3,9-dithia-2,4,7-triazadec-7-enoate

Structural Information

Molecular Formula
C20H28N6O8S4
SMILES
C/C(=N\OC(=O)N(SN(C(=O)OC1=CC=CC=C1OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)C)C)/SC
InChI
InChI=1S/C20H28N6O8S4/c1-13(35-7)21-33-19(29)25(5)37-23(3)17(27)31-15-11-9-10-12-16(15)32-18(28)24(4)38-26(6)20(30)34-22-14(2)36-8/h9-12H,1-8H3/b21-13+,22-14+
InChIKey
JCVVYFRYPSZIBD-JFMUQQRKSA-N
Compound name
methyl (1E)-N-[methyl-[methyl-[2-[methyl-[methyl-[(E)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.08514 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.09242 241.2
[M+Na]+ 631.07436 235.6
[M-H]- 607.07786 244.7
[M+NH4]+ 626.11896 271.5
[M+K]+ 647.04830 233.9
[M+H-H2O]+ 591.08240 228.6
[M+HCOO]- 653.08334 247.4
[M+CH3COO]- 667.09899 272.5
[M+Na-2H]- 629.05981 242.5
[M]+ 608.08459 248.7
[M]- 608.08569 248.7
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.