CID 9587992

6-oxa-3-thia-2,4,7,10-tetraazaundec-7-enoic acid, 2-ethyl-4,10-dimethyl-8-(methylthio)-5,9-dioxo-, hexyl ester

Structural Information

Molecular Formula
C16H30N4O5S2
SMILES
CCCCCCOC(=O)N(CC)SN(C)C(=O)O/N=C(/C(=O)N(C)C)\SC
InChI
InChI=1S/C16H30N4O5S2/c1-7-9-10-11-12-24-16(23)20(8-2)27-19(5)15(22)25-17-13(26-6)14(21)18(3)4/h7-12H2,1-6H3/b17-13-
InChIKey
JGXJOZOWBYLLHR-LGMDPLHJSA-N
Compound name
methyl (1Z)-2-(dimethylamino)-N-[[ethyl(hexoxycarbonyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.16577 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.17305 203.6
[M+Na]+ 445.15499 202.8
[M-H]- 421.15849 206.7
[M+NH4]+ 440.19959 246.7
[M+K]+ 461.12893 203.9
[M+H-H2O]+ 405.16303 193.5
[M+HCOO]- 467.16397 231.9
[M+CH3COO]- 481.17962 241.2
[M+Na-2H]- 443.14044 198.5
[M]+ 422.16522 214.1
[M]- 422.16632 214.1
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.