CID 98210875

925232-64-0

Structural Information

Molecular Formula
C21H35NO4S3
SMILES
CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)ON1C(=O)CCC1=O
InChI
InChI=1S/C21H35NO4S3/c1-4-5-6-7-8-9-10-11-12-13-16-28-20(27)29-21(2,3)19(25)26-22-17(23)14-15-18(22)24/h4-16H2,1-3H3
InChIKey
HKWLQDYVQCZTQP-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

461.17282 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.18010 211.9
[M+Na]+ 484.16204 214.9
[M+NH4]+ 479.20664 215.5
[M+K]+ 500.13598 206.6
[M-H]- 460.16554 209.1
[M+Na-2H]- 482.14749 208.1
[M]+ 461.17227 212.4
[M]- 461.17337 212.4
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

patents stripe