CID 9587984

6-oxa-3,10-dithia-2,4,7-triazaundec-7-enoic acid, 2,4,9,9-tetramethyl-5-oxo-, decyl ester

Structural Information

Molecular Formula
C19H37N3O4S2
SMILES
CCCCCCCCCCOC(=O)N(C)SN(C)C(=O)O/N=C/C(C)(C)SC
InChI
InChI=1S/C19H37N3O4S2/c1-7-8-9-10-11-12-13-14-15-25-17(23)21(4)28-22(5)18(24)26-20-16-19(2,3)27-6/h16H,7-15H2,1-6H3/b20-16+
InChIKey
NDKUMFWTIPOTDX-CAPFRKAQSA-N
Compound name
[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-[decoxycarbonyl(methyl)amino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.22253 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.22981 209.1
[M+Na]+ 458.21175 208.4
[M-H]- 434.21525 210.3
[M+NH4]+ 453.25635 241.2
[M+K]+ 474.18569 206.9
[M+H-H2O]+ 418.21979 199.4
[M+HCOO]- 480.22073 237.7
[M+CH3COO]- 494.23638 241.0
[M+Na-2H]- 456.19720 205.1
[M]+ 435.22198 220.5
[M]- 435.22308 220.5
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.