CID 216202

N-(3-hydroxy-l-tyrosyl)-l-tyrosine dihydrate

Structural Information

Molecular Formula
C18H20N2O6
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC2=CC(=C(C=C2)O)O)N)O
InChI
InChI=1S/C18H20N2O6/c19-13(7-11-3-6-15(22)16(23)9-11)17(24)20-14(18(25)26)8-10-1-4-12(21)5-2-10/h1-6,9,13-14,21-23H,7-8,19H2,(H,20,24)(H,25,26)/t13-,14-/m0/s1
InChIKey
QPLWMBAYFYUFLE-KBPBESRZSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

360.13214 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13942 184.0
[M+Na]+ 383.12136 190.8
[M+NH4]+ 378.16596 186.7
[M+K]+ 399.09530 189.5
[M-H]- 359.12486 183.9
[M+Na-2H]- 381.10681 186.0
[M]+ 360.13159 184.2
[M]- 360.13269 184.2
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