CID 6320929

2-azetidinecarboxylic acid, 4-oxo-1-[[[(1r)-1-phenylethyl]amino]carbonyl]-2-(phenylmethyl)-, methyl ester, (2s)-

Structural Information

Molecular Formula
C21H22N2O4
SMILES
C[C@H](C1=CC=CC=C1)NC(=O)N2C(=O)C[C@@]2(CC3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C21H22N2O4/c1-15(17-11-7-4-8-12-17)22-20(26)23-18(24)14-21(23,19(25)27-2)13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3,(H,22,26)/t15-,21+/m1/s1
InChIKey
BJHWMKKBQRZXLG-VFNWGFHPSA-N
Compound name
methyl (2S)-2-benzyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.15796 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16524 190.8
[M+Na]+ 389.14718 193.7
[M-H]- 365.15068 198.1
[M+NH4]+ 384.19178 196.1
[M+K]+ 405.12112 194.4
[M+H-H2O]+ 349.15522 175.6
[M+HCOO]- 411.15616 208.6
[M+CH3COO]- 425.17181 219.4
[M+Na-2H]- 387.13263 190.9
[M]+ 366.15741 200.0
[M]- 366.15851 200.0
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.