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 157.8
[M+Na]+ 274.10497 162.2
[M-H]- 250.10847 158.3
[M+NH4]+ 269.14957 172.9
[M+K]+ 290.07891 160.1
[M+H-H2O]+ 234.11301 151.3
[M+HCOO]- 296.11395 177.3
[M+CH3COO]- 310.12960 193.0
[M+Na-2H]- 272.09042 158.7
[M]+ 251.11520 157.3
[M]- 251.11630 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