CID 469522

4-[(2s,3s)-3-acetoxy-2-(1,3-benzodioxol-5-yl)-4-oxo-azetidin-1-yl]benzoic acid

Structural Information

Molecular Formula
C19H15NO7
SMILES
CC(=O)O[C@H]1[C@@H](N(C1=O)C2=CC=C(C=C2)C(=O)O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C19H15NO7/c1-10(21)27-17-16(12-4-7-14-15(8-12)26-9-25-14)20(18(17)22)13-5-2-11(3-6-13)19(23)24/h2-8,16-17H,9H2,1H3,(H,23,24)/t16-,17-/m0/s1
InChIKey
CZPUJMUOWIAMOO-IRXDYDNUSA-N
Compound name
4-[(2S,3S)-3-acetyloxy-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.08484 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09212 175.7
[M+Na]+ 392.07406 181.1
[M-H]- 368.07756 185.1
[M+NH4]+ 387.11866 179.0
[M+K]+ 408.04800 184.5
[M+H-H2O]+ 352.08210 162.7
[M+HCOO]- 414.08304 190.5
[M+CH3COO]- 428.09869 216.6
[M+Na-2H]- 390.05951 175.7
[M]+ 369.08429 188.4
[M]- 369.08539 188.4
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

No patent data available for this compound.