CID 29899025

1102895-84-0

Structural Information

Molecular Formula
C14H13NO5
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)C2=COC=C2)O
InChI
InChI=1S/C14H13NO5/c16-11-3-1-9(2-4-11)7-12(14(18)19)15-13(17)10-5-6-20-8-10/h1-6,8,12,16H,7H2,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKey
IZVSLAYMDNDPBA-LBPRGKRZSA-N
Compound name
(2S)-2-(furan-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.07938 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08666 161.1
[M+Na]+ 298.06860 166.0
[M-H]- 274.07210 165.9
[M+NH4]+ 293.11320 175.2
[M+K]+ 314.04254 164.8
[M+H-H2O]+ 258.07664 154.1
[M+HCOO]- 320.07758 181.7
[M+CH3COO]- 334.09323 194.2
[M+Na-2H]- 296.05405 162.8
[M]+ 275.07883 161.3
[M]- 275.07993 161.3
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

No patent data available for this compound.