CID 93313

57757-57-0

Structural Information

Molecular Formula
C14H16N2O8S2
SMILES
C1CC(=O)N(C1=O)OC(=O)CCSSCCC(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C14H16N2O8S2/c17-9-1-2-10(18)15(9)23-13(21)5-7-25-26-8-6-14(22)24-16-11(19)3-4-12(16)20/h1-8H2
InChIKey
FXYPGCIGRDZWNR-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

216
References

15146
Patents

404.03482 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.04210 189.3
[M+Na]+ 427.02404 194.7
[M-H]- 403.02754 192.8
[M+NH4]+ 422.06864 201.2
[M+K]+ 442.99798 192.5
[M+H-H2O]+ 387.03208 183.9
[M+HCOO]- 449.03302 197.2
[M+CH3COO]- 463.04867 214.1
[M+Na-2H]- 425.00949 182.2
[M]+ 404.03427 196.3
[M]- 404.03537 196.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe