CID 478975

Chembl120853

Structural Information

Molecular Formula
C19H18N2O5
SMILES
C[C@H]1[C@H](N(C1=O)C(=O)NCC2=CC=CC=C2)OC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C19H18N2O5/c1-12-16(22)21(19(25)20-11-13-5-3-2-4-6-13)17(12)26-15-9-7-14(8-10-15)18(23)24/h2-10,12,17H,11H2,1H3,(H,20,25)(H,23,24)/t12-,17-/m1/s1
InChIKey
BRYGRWNTDBRNDJ-SJKOYZFVSA-N
Compound name
4-[(2R,3S)-1-(benzylcarbamoyl)-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.12158 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.128856 182.6
[M+Na]+ 377.110798 186.5
[M-H]- 353.114304 189.1
[M+NH4]+ 372.155403 186.0
[M+K]+ 393.084738 186.9
[M+H-H2O]+ 337.118840 166.9
[M+HCOO]- 399.119781 200.6
[M+CH3COO]- 413.135431 216.5
[M+Na-2H]- 375.096246 182.0
[M]+ 354.12103142 191.7
[M]- 354.12212858 191.7
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.