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]+ 353.149576 187.3
[M+Na]+ 375.131518 190.2
[M-H]- 351.135024 193.4
[M+NH4]+ 370.176123 192.4
[M+K]+ 391.105458 190.2
[M+H-H2O]+ 335.139560 172.5
[M+HCOO]- 397.140501 204.0
[M+CH3COO]- 411.156151 215.0
[M+Na-2H]- 373.116966 187.4
[M]+ 352.14175142 194.5
[M]- 352.14284858 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.