CID 3040501

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

Structural Information

Molecular Formula
C14H20N2O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC(=C(C=C1)O)O)C(=O)O)N
InChI
InChI=1S/C14H20N2O5/c1-7(2)12(15)13(19)16-9(14(20)21)5-8-3-4-10(17)11(18)6-8/h3-4,6-7,9,12,17-18H,5,15H2,1-2H3,(H,16,19)(H,20,21)/t9-,12-/m0/s1
InChIKey
HPTTUQOKNJYJKN-CABZTGNLSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1372 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14448 169.3
[M+Na]+ 319.12642 172.2
[M-H]- 295.12992 168.1
[M+NH4]+ 314.17102 181.2
[M+K]+ 335.10036 171.0
[M+H-H2O]+ 279.13446 162.6
[M+HCOO]- 341.13540 185.5
[M+CH3COO]- 355.15105 204.5
[M+Na-2H]- 317.11187 165.4
[M]+ 296.13665 166.1
[M]- 296.13775 166.1
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.