CID 3040502

L-tyrosine, 3-hydroxy-n-l-seryl-, hydrate (2:1)

Structural Information

Molecular Formula
C12H16N2O6
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)NC(=O)[C@H](CO)N)O)O
InChI
InChI=1S/C12H16N2O6/c13-7(5-15)11(18)14-8(12(19)20)3-6-1-2-9(16)10(17)4-6/h1-2,4,7-8,15-17H,3,5,13H2,(H,14,18)(H,19,20)/t7-,8-/m0/s1
InChIKey
DOISPRXABFCDLV-YUMQZZPRSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.10083 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.10811 162.6
[M+Na]+ 307.09005 165.8
[M-H]- 283.09355 160.1
[M+NH4]+ 302.13465 174.1
[M+K]+ 323.06399 164.4
[M+H-H2O]+ 267.09809 155.8
[M+HCOO]- 329.09903 179.0
[M+CH3COO]- 343.11468 197.8
[M+Na-2H]- 305.07550 160.5
[M]+ 284.10028 158.8
[M]- 284.10138 158.8
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.