CID 6710073

158696-71-0

Structural Information

Molecular Formula
C13H17NO4
SMILES
CCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C13H17NO4/c1-2-3-12(16)14-11(13(17)18)8-9-4-6-10(15)7-5-9/h4-7,11,15H,2-3,8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKey
VURXKSHTHQFAQS-NSHDSACASA-N
Compound name
(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

251.11575 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 158.1
[M+Na]+ 274.10497 166.3
[M+NH4]+ 269.14957 163.1
[M+K]+ 290.07891 162.9
[M-H]- 250.10847 157.3
[M+Na-2H]- 272.09042 160.8
[M]+ 251.11520 158.5
[M]- 251.11630 158.5
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

patents stripe