CID 61153829

1048380-64-8

Structural Information

Molecular Formula
C14H19NO4
SMILES
CCC(C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C14H19NO4/c1-3-9(2)13(17)15-12(14(18)19)8-10-4-6-11(16)7-5-10/h4-7,9,12,16H,3,8H2,1-2H3,(H,15,17)(H,18,19)/t9?,12-/m0/s1
InChIKey
QBZNIVLSCXDTAG-ACGXKRRESA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-(2-methylbutanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.1314 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13868 162.4
[M+Na]+ 288.12062 166.2
[M-H]- 264.12412 162.8
[M+NH4]+ 283.16522 176.9
[M+K]+ 304.09456 164.4
[M+H-H2O]+ 248.12866 155.9
[M+HCOO]- 310.12960 180.6
[M+CH3COO]- 324.14525 197.0
[M+Na-2H]- 286.10607 161.6
[M]+ 265.13085 161.7
[M]- 265.13195 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

No patent data available for this compound.