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]+ 264.12303 161.6
[M+Na]+ 286.10497 165.1
[M-H]- 262.10847 162.5
[M+NH4]+ 281.14957 176.1
[M+K]+ 302.07891 163.2
[M+H-H2O]+ 246.11301 154.6
[M+HCOO]- 308.11395 180.8
[M+CH3COO]- 322.12960 197.4
[M+Na-2H]- 284.09042 160.9
[M]+ 263.11520 160.7
[M]- 263.11630 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.