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

24
Patents

251.11575 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 157.8
[M+Na]+ 274.104968 162.2
[M-H]- 250.108474 158.3
[M+NH4]+ 269.149573 172.9
[M+K]+ 290.078908 160.1
[M+H-H2O]+ 234.113010 151.3
[M+HCOO]- 296.113951 177.3
[M+CH3COO]- 310.129601 193.0
[M+Na-2H]- 272.090416 158.7
[M]+ 251.11520142 157.3
[M]- 251.11629858 157.3
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