CID 460413

35515-72-1

Structural Information

Molecular Formula
C15H20N2O5
SMILES
CC(=O)N[C@@H](CCCNC(=O)OCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C15H20N2O5/c1-11(18)17-13(14(19)20)8-5-9-16-15(21)22-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,16,21)(H,17,18)(H,19,20)/t13-/m0/s1
InChIKey
SNNLQIMJKSMXPD-ZDUSSCGKSA-N
Compound name
(2S)-2-acetamido-5-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

308.1372 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.14448 172.3
[M+Na]+ 331.12642 174.5
[M-H]- 307.12992 173.5
[M+NH4]+ 326.17102 184.9
[M+K]+ 347.10036 173.5
[M+H-H2O]+ 291.13446 164.4
[M+HCOO]- 353.13540 193.1
[M+CH3COO]- 367.15105 206.4
[M+Na-2H]- 329.11187 172.7
[M]+ 308.13665 173.2
[M]- 308.13775 173.2
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