CID 16778040

3-(4-hydroxyphenyl)-2-(2-methylpropanamido)propanoic acid

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C13H17NO4/c1-8(2)12(16)14-11(13(17)18)7-9-3-5-10(15)6-4-9/h3-6,8,11,15H,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKey
OJQDZYUOVBSIJQ-UHFFFAOYSA-N
Compound name
3-(4-hydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

251.11575 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 157.8
[M+Na]+ 274.10497 162.0
[M-H]- 250.10847 158.4
[M+NH4]+ 269.14957 172.8
[M+K]+ 290.07891 160.5
[M+H-H2O]+ 234.11301 151.5
[M+HCOO]- 296.11395 176.3
[M+CH3COO]- 310.12960 194.0
[M+Na-2H]- 272.09042 157.5
[M]+ 251.11520 156.7
[M]- 251.11630 156.7
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

patents stripe