CID 504785

N-.alpha.-(4-amino-3-hydroxybenzoyl)-l-3,4-dihydroxyphenylalanine

Structural Information

Molecular Formula
C16H16N2O6
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)NC(=O)C2=CC(=C(C=C2)N)O)O)O
InChI
InChI=1S/C16H16N2O6/c17-10-3-2-9(7-13(10)20)15(22)18-11(16(23)24)5-8-1-4-12(19)14(21)6-8/h1-4,6-7,11,19-21H,5,17H2,(H,18,22)(H,23,24)/t11-/m0/s1
InChIKey
ULKDLXDDASWSLB-NSHDSACASA-N
Compound name
(2S)-2-[(4-amino-3-hydroxybenzoyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.10083 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10811 174.0
[M+Na]+ 355.09005 178.7
[M-H]- 331.09355 175.5
[M+NH4]+ 350.13465 183.8
[M+K]+ 371.06399 175.7
[M+H-H2O]+ 315.09809 166.4
[M+HCOO]- 377.09903 191.5
[M+CH3COO]- 391.11468 207.8
[M+Na-2H]- 353.07550 172.7
[M]+ 332.10028 170.8
[M]- 332.10138 170.8
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.