CID 9966575

Cbz-alanine benzyl ester

Structural Information

Molecular Formula
C18H19NO4
SMILES
C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H19NO4/c1-14(17(20)22-12-15-8-4-2-5-9-15)19-18(21)23-13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,19,21)/t14-/m0/s1
InChIKey
CAFULDPKQDKWIN-AWEZNQCLSA-N
Compound name
benzyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

313.1314 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.138676 174.2
[M+Na]+ 336.120618 177.6
[M-H]- 312.124124 180.0
[M+NH4]+ 331.165223 187.4
[M+K]+ 352.094558 175.6
[M+H-H2O]+ 296.128660 165.3
[M+HCOO]- 358.129601 196.4
[M+CH3COO]- 372.145251 206.1
[M+Na-2H]- 334.106066 176.8
[M]+ 313.13085142 176.0
[M]- 313.13194858 176.0
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

patents stripe