CID 45142499

3-oh-5-me-ome-tyr

Structural Information

Molecular Formula
C11H15NO4
SMILES
CC1=CC(=CC(=C1OC)O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C11H15NO4/c1-6-3-7(4-8(12)11(14)15)5-9(13)10(6)16-2/h3,5,8,13H,4,12H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKey
WCPBEUSWIVLNSK-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

20
Patents

225.10011 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.107386 149.2
[M+Na]+ 248.089328 156.3
[M-H]- 224.092834 150.2
[M+NH4]+ 243.133933 165.8
[M+K]+ 264.063268 154.5
[M+H-H2O]+ 208.097370 143.4
[M+HCOO]- 270.098311 169.5
[M+CH3COO]- 284.113961 189.6
[M+Na-2H]- 246.074776 150.0
[M]+ 225.09956142 149.2
[M]- 225.10065858 149.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe