CID 216186

3-hydroxy-n-l-prolyl-l-tyrosine hydrate

Structural Information

Molecular Formula
C14H18N2O5
SMILES
C1C[C@H](NC1)C(=O)N[C@@H](CC2=CC(=C(C=C2)O)O)C(=O)O
InChI
InChI=1S/C14H18N2O5/c17-11-4-3-8(7-12(11)18)6-10(14(20)21)16-13(19)9-2-1-5-15-9/h3-4,7,9-10,15,17-18H,1-2,5-6H2,(H,16,19)(H,20,21)/t9-,10-/m0/s1
InChIKey
ZLOQZKZKMHZNSD-UWVGGRQHSA-N
Compound name
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.12158 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.128856 166.3
[M+Na]+ 317.110798 169.0
[M-H]- 293.114304 165.9
[M+NH4]+ 312.155403 178.2
[M+K]+ 333.084738 165.8
[M+H-H2O]+ 277.118840 159.1
[M+HCOO]- 339.119781 180.6
[M+CH3COO]- 353.135431 194.5
[M+Na-2H]- 315.096246 164.0
[M]+ 294.12103142 160.2
[M]- 294.12212858 160.2
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.