CID 134162

Isodityrosine

Structural Information

Molecular Formula
C18H20N2O6
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)OC2=C(C=CC(=C2)CC(C(=O)O)N)O
InChI
InChI=1S/C18H20N2O6/c19-13(17(22)23)7-10-1-4-12(5-2-10)26-16-9-11(3-6-15(16)21)8-14(20)18(24)25/h1-6,9,13-14,21H,7-8,19-20H2,(H,22,23)(H,24,25)/t13-,14?/m0/s1
InChIKey
FWZXNPNHUWFOCM-LSLKUGRBSA-N
Compound name
(2S)-2-amino-3-[4-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenoxy]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

162
Patents

360.13214 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13942 183.7
[M+Na]+ 383.12136 190.7
[M+NH4]+ 378.16596 186.6
[M+K]+ 399.09530 189.3
[M-H]- 359.12486 184.0
[M+Na-2H]- 381.10681 185.9
[M]+ 360.13159 184.0
[M]- 360.13269 184.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe