CID 29903724

880478-98-8

Structural Information

Molecular Formula
C14H19NO4
SMILES
CC(C)CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C14H19NO4/c1-9(2)7-13(17)15-12(14(18)19)8-10-3-5-11(16)6-4-10/h3-6,9,12,16H,7-8H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKey
OFBAKOZWMFQFIW-LBPRGKRZSA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.1314 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.138676 162.4
[M+Na]+ 288.120618 166.2
[M-H]- 264.124124 162.8
[M+NH4]+ 283.165223 176.9
[M+K]+ 304.094558 164.4
[M+H-H2O]+ 248.128660 155.9
[M+HCOO]- 310.129601 180.6
[M+CH3COO]- 324.145251 197.0
[M+Na-2H]- 286.106066 161.6
[M]+ 265.13085142 161.7
[M]- 265.13194858 161.7
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