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]+ 297.144476 169.3
[M+Na]+ 319.126418 172.2
[M-H]- 295.129924 168.1
[M+NH4]+ 314.171023 181.2
[M+K]+ 335.100358 171.0
[M+H-H2O]+ 279.134460 162.6
[M+HCOO]- 341.135401 185.5
[M+CH3COO]- 355.151051 204.5
[M+Na-2H]- 317.111866 165.4
[M]+ 296.13665142 166.1
[M]- 296.13774858 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.