CID 5702571

82717-96-2

Structural Information

Molecular Formula
C15H21NO4
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)O
InChI
InChI=1S/C15H21NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1
InChIKey
CEIWXEQZZZHLDM-AAEUAGOBSA-N
Compound name
(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

418
Patents

279.14706 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 167.3
[M+Na]+ 302.13628 170.1
[M-H]- 278.13978 168.5
[M+NH4]+ 297.18088 181.6
[M+K]+ 318.11022 168.9
[M+H-H2O]+ 262.14432 160.0
[M+HCOO]- 324.14526 186.6
[M+CH3COO]- 338.16091 201.1
[M+Na-2H]- 300.12173 167.1
[M]+ 279.14651 168.4
[M]- 279.14761 168.4
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