CID 3006702

3-(acetoxymethyl)-7-[(3-anilino-3-thioxo-propanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C19H19N3O6S2
SMILES
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC(=S)NC3=CC=CC=C3)SC1)C(=O)O
InChI
InChI=1S/C19H19N3O6S2/c1-10(23)28-8-11-9-30-18-15(17(25)22(18)16(11)19(26)27)21-13(24)7-14(29)20-12-5-3-2-4-6-12/h2-6,15,18H,7-9H2,1H3,(H,20,29)(H,21,24)(H,26,27)
InChIKey
IHWWEZKOYQWRHV-UHFFFAOYSA-N
Compound name
3-(acetyloxymethyl)-7-[(3-anilino-3-sulfanylidenepropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.07153 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.07881 198.9
[M+Na]+ 472.06075 196.9
[M-H]- 448.06425 199.8
[M+NH4]+ 467.10535 198.4
[M+K]+ 488.03469 196.6
[M+H-H2O]+ 432.06879 182.7
[M+HCOO]- 494.06973 201.7
[M+CH3COO]- 508.08538 232.9
[M+Na-2H]- 470.04620 195.3
[M]+ 449.07098 208.2
[M]- 449.07208 208.2
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

No patent data available for this compound.