CID 3003913

59503-80-9

Structural Information

Molecular Formula
C23H19N3O5S3
SMILES
C/C(=C(\C(=O)OC)/N1C(C(C1=O)NC(=O)C2=CC=CC=C2)SSC3=NC4=CC=CC=C4S3)/C=O
InChI
InChI=1S/C23H19N3O5S3/c1-13(12-27)18(22(30)31-2)26-20(29)17(25-19(28)14-8-4-3-5-9-14)21(26)33-34-23-24-15-10-6-7-11-16(15)32-23/h3-12,17,21H,1-2H3,(H,25,28)/b18-13-
InChIKey
MKVCOWXRGHAFNE-AQTBWJFISA-N
Compound name
methyl (Z)-2-[3-benzamido-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methyl-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.0487 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.05598 212.9
[M+Na]+ 536.03792 214.1
[M-H]- 512.04142 217.2
[M+NH4]+ 531.08252 211.9
[M+K]+ 552.01186 210.9
[M+H-H2O]+ 496.04596 197.7
[M+HCOO]- 558.04690 213.7
[M+CH3COO]- 572.06255 239.9
[M+Na-2H]- 534.02337 209.0
[M]+ 513.04815 225.5
[M]- 513.04925 225.5
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.