CID 170455398

3-(acetyloxymethyl)-2-[2,4-dioxo-3-[(2-pyridin-4-ylsulfanylacetyl)amino]azetidin-1-yl]-4-sulfanylbut-2-enoic acid

Structural Information

Molecular Formula
C17H17N3O7S2
SMILES
CC(=O)OCC(=C(C(=O)O)N1C(=O)C(C1=O)NC(=O)CSC2=CC=NC=C2)CS
InChI
InChI=1S/C17H17N3O7S2/c1-9(21)27-6-10(7-28)14(17(25)26)20-15(23)13(16(20)24)19-12(22)8-29-11-2-4-18-5-3-11/h2-5,13,28H,6-8H2,1H3,(H,19,22)(H,25,26)
InChIKey
OTZYKYQXSYPFTG-UHFFFAOYSA-N
Compound name
3-(acetyloxymethyl)-2-[2,4-dioxo-3-[(2-pyridin-4-ylsulfanylacetyl)amino]azetidin-1-yl]-4-sulfanylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.05078 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.058056 197.4
[M+Na]+ 462.039998 195.8
[M-H]- 438.043504 197.0
[M+NH4]+ 457.084603 195.2
[M+K]+ 478.013938 195.7
[M+H-H2O]+ 422.048040 180.9
[M+HCOO]- 484.048981 199.8
[M+CH3COO]- 498.064631 227.3
[M+Na-2H]- 460.025446 190.6
[M]+ 439.05023142 208.9
[M]- 439.05132858 208.9
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.