CID 199028

3-carboxytyrosine

Structural Information

Molecular Formula
C10H11NO5
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)C(=O)O)O
InChI
InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKey
AZXBADPWXOWMKQ-ZETCQYMHSA-N
Compound name
5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

319
Patents

225.06372 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.07100 147.0
[M+Na]+ 248.05294 152.9
[M-H]- 224.05644 146.4
[M+NH4]+ 243.09754 162.2
[M+K]+ 264.02688 151.0
[M+H-H2O]+ 208.06098 141.2
[M+HCOO]- 270.06192 165.4
[M+CH3COO]- 284.07757 185.5
[M+Na-2H]- 246.03839 147.2
[M]+ 225.06317 144.4
[M]- 225.06427 144.4
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