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]+ 326.17104 176.8
[M+Na]+ 348.15298 178.5
[M-H]- 324.15648 174.7
[M+NH4]+ 343.19758 186.8
[M+K]+ 364.12692 176.5
[M+H-H2O]+ 308.16102 169.0
[M+HCOO]- 370.16196 193.9
[M+CH3COO]- 384.17761 211.7
[M+Na-2H]- 346.13843 173.0
[M]+ 325.16321 172.7
[M]- 325.16431 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