CID 3086513

Ns00120881

Structural Information

Molecular Formula
C14H17NO4
SMILES
C1=CC=C(C=C1)CC(=O)C[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C14H17NO4/c15-13(17)7-6-11(14(18)19)9-12(16)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,15,17)(H,18,19)/t11-/m1/s1
InChIKey
CXUBQERVBURFKG-LLVKDONJSA-N
Compound name
(2R)-2-(3-amino-3-oxopropyl)-4-oxo-5-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.11575 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.123026 161.6
[M+Na]+ 286.104968 165.1
[M-H]- 262.108474 162.5
[M+NH4]+ 281.149573 176.1
[M+K]+ 302.078908 163.2
[M+H-H2O]+ 246.113010 154.6
[M+HCOO]- 308.113951 180.8
[M+CH3COO]- 322.129601 197.4
[M+Na-2H]- 284.090416 160.9
[M]+ 263.11520142 160.7
[M]- 263.11629858 160.7
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.