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]+ 285.108106 162.6
[M+Na]+ 307.090048 165.8
[M-H]- 283.093554 160.1
[M+NH4]+ 302.134653 174.1
[M+K]+ 323.063988 164.4
[M+H-H2O]+ 267.098090 155.8
[M+HCOO]- 329.099031 179.0
[M+CH3COO]- 343.114681 197.8
[M+Na-2H]- 305.075496 160.5
[M]+ 284.10028142 158.8
[M]- 284.10137858 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.