CID 3040499

L-lysine, n(sup 2)-(3-hydroxy-l-tyrosyl)-, monoacetate (salt), dihydrate

Structural Information

Molecular Formula
C15H23N3O5
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N)O)O
InChI
InChI=1S/C15H23N3O5/c16-6-2-1-3-11(15(22)23)18-14(21)10(17)7-9-4-5-12(19)13(20)8-9/h4-5,8,10-11,19-20H,1-3,6-7,16-17H2,(H,18,21)(H,22,23)/t10-,11-/m0/s1
InChIKey
BJOGOVVRNZVBOX-QWRGUYRKSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

325.16376 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.171036 176.8
[M+Na]+ 348.152978 178.5
[M-H]- 324.156484 174.7
[M+NH4]+ 343.197583 186.8
[M+K]+ 364.126918 176.5
[M+H-H2O]+ 308.161020 169.0
[M+HCOO]- 370.161961 193.9
[M+CH3COO]- 384.177611 211.7
[M+Na-2H]- 346.138426 173.0
[M]+ 325.16321142 172.7
[M]- 325.16430858 172.7
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

patents stripe