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

4
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 182.5
[M+Na]+ 383.12136 185.1
[M-H]- 359.12486 183.3
[M+NH4]+ 378.16596 190.7
[M+K]+ 399.09530 182.4
[M+H-H2O]+ 343.12940 174.5
[M+HCOO]- 405.13034 198.3
[M+CH3COO]- 419.14599 213.3
[M+Na-2H]- 381.10681 179.8
[M]+ 360.13159 179.0
[M]- 360.13269 179.0
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