CID 9588588

81862-02-4

Structural Information

Molecular Formula
C20H34N6O11S4
SMILES
CN(C)C(=O)/C(=N/OC(=O)N(C)S(=O)OCC(COCC=C)OS(=O)N(C)C(=O)O/N=C(/C(=O)N(C)C)\SC)/SC
InChI
InChI=1S/C20H34N6O11S4/c1-10-11-33-12-14(37-41(32)26(7)20(30)36-22-16(39-9)18(28)24(4)5)13-34-40(31)25(6)19(29)35-21-15(38-8)17(27)23(2)3/h10,14H,1,11-13H2,2-9H3/b21-15-,22-16-
InChIKey
QDNJSWGOKUCNMG-BMJUYKDLSA-N
Compound name
methyl (1Z)-2-(dimethylamino)-N-[[2-[[(Z)-[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylsulfinamoyl]oxy-3-prop-2-enoxypropoxy]sulfinyl-methylcarbamoyl]oxy-2-oxoethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.1168 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.12408 269.0
[M+Na]+ 685.10602 290.8
[M+NH4]+ 680.15062 287.3
[M+K]+ 701.07996 281.6
[M-H]- 661.10952 286.1
[M+Na-2H]- 683.09147 280.4
[M]+ 662.11625 279.8
[M]- 662.11735 279.8
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.