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]+ 295.12886 166.3
[M+Na]+ 317.11080 169.0
[M-H]- 293.11430 165.9
[M+NH4]+ 312.15540 178.2
[M+K]+ 333.08474 165.8
[M+H-H2O]+ 277.11884 159.1
[M+HCOO]- 339.11978 180.6
[M+CH3COO]- 353.13543 194.5
[M+Na-2H]- 315.09625 164.0
[M]+ 294.12103 160.2
[M]- 294.12213 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.