CID 3008162

L-alanine, 4-imino-n-[(phenylmethoxy)carbonyl]-l-homoseryl-

Structural Information

Molecular Formula
C15H19N3O6
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C15H19N3O6/c1-9(14(21)22)17-13(20)11(7-12(16)19)18-15(23)24-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H2,16,19)(H,17,20)(H,18,23)(H,21,22)/t9-,11-/m0/s1
InChIKey
UXMNYHAGZXQCEE-ONGXEEELSA-N
Compound name
(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.12738 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.13466 177.3
[M+Na]+ 360.11660 178.1
[M-H]- 336.12010 178.0
[M+NH4]+ 355.16120 187.7
[M+K]+ 376.09054 178.5
[M+H-H2O]+ 320.12464 169.0
[M+HCOO]- 382.12558 196.8
[M+CH3COO]- 396.14123 215.0
[M+Na-2H]- 358.10205 174.8
[M]+ 337.12683 175.8
[M]- 337.12793 175.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.