CID 5278445

(2r)-2-[(2-benzyl-1-benzyloxycarbonyl-azetidine-2-carbonyl)amino]propanoic acid

Structural Information

Molecular Formula
C22H24N2O5
SMILES
C[C@H](C(=O)O)NC(=O)C1(CCN1C(=O)OCC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C22H24N2O5/c1-16(19(25)26)23-20(27)22(14-17-8-4-2-5-9-17)12-13-24(22)21(28)29-15-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,23,27)(H,25,26)/t16-,22?/m1/s1
InChIKey
QGPCINKYBMXWEQ-XESZBRCGSA-N
Compound name
(2R)-2-[(2-benzyl-1-phenylmethoxycarbonylazetidine-2-carbonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.16852 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.17580 199.6
[M+Na]+ 419.15774 200.0
[M-H]- 395.16124 204.9
[M+NH4]+ 414.20234 202.3
[M+K]+ 435.13168 201.1
[M+H-H2O]+ 379.16578 184.1
[M+HCOO]- 441.16672 214.7
[M+CH3COO]- 455.18237 221.9
[M+Na-2H]- 417.14319 198.3
[M]+ 396.16797 207.6
[M]- 396.16907 207.6
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.