CID 9588594

81877-65-8

Structural Information

Molecular Formula
C20H30N4O9S4
SMILES
C/C(=N/OC(=O)OS(=O)N(C)CC(COCC1=CC=CC=C1)N(C)S(=O)OC(=O)O/N=C(/C)\SC)/SC
InChI
InChI=1S/C20H30N4O9S4/c1-15(34-5)21-30-19(25)32-36(27)23(3)12-18(14-29-13-17-10-8-7-9-11-17)24(4)37(28)33-20(26)31-22-16(2)35-6/h7-11,18H,12-14H2,1-6H3/b21-15-,22-16-
InChIKey
GIOCPTZKJNHYJZ-BMJUYKDLSA-N
Compound name
methyl (1Z)-N-[methyl-[2-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonyloxysulfinylamino]-3-phenylmethoxypropyl]sulfinamoyl]oxycarbonyloxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.08954 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.09682 213.7
[M+Na]+ 621.07876 211.6
[M+NH4]+ 616.12336 214.0
[M+K]+ 637.05270 207.6
[M-H]- 597.08226 211.5
[M+Na-2H]- 619.06421 214.0
[M]+ 598.08899 213.4
[M]- 598.09009 213.4
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.