CID 3009558

Chembl308092

Structural Information

Molecular Formula
C20H20N2O4
SMILES
C[C@H](C1=CC=CC=C1)NC(=O)N2C(=O)C[C@@]2(CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C20H20N2O4/c1-14(16-10-6-3-7-11-16)21-19(26)22-17(23)13-20(22,18(24)25)12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,21,26)(H,24,25)/t14-,20+/m1/s1
InChIKey
DWRFNATXFQHHDE-VLIAUNLRSA-N
Compound name
(2S)-2-benzyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

352.1423 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14958 187.3
[M+Na]+ 375.13152 190.2
[M-H]- 351.13502 193.4
[M+NH4]+ 370.17612 192.4
[M+K]+ 391.10546 190.2
[M+H-H2O]+ 335.13956 172.5
[M+HCOO]- 397.14050 204.0
[M+CH3COO]- 411.15615 215.0
[M+Na-2H]- 373.11697 187.4
[M]+ 352.14175 194.5
[M]- 352.14285 194.5
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.