CID 3040500

L-glutamic acid, n-(3-hydroxy-l-tyrosyl)-, hydrate (2:1)

Structural Information

Molecular Formula
C14H18N2O7
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N)O)O
InChI
InChI=1S/C14H18N2O7/c15-8(5-7-1-3-10(17)11(18)6-7)13(21)16-9(14(22)23)2-4-12(19)20/h1,3,6,8-9,17-18H,2,4-5,15H2,(H,16,21)(H,19,20)(H,22,23)/t8-,9-/m0/s1
InChIKey
HHDWCWSCFVKBGI-IUCAKERBSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1114 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11868 173.2
[M+Na]+ 349.10062 176.7
[M+NH4]+ 344.14522 174.2
[M+K]+ 365.07456 177.9
[M-H]- 325.10412 169.1
[M+Na-2H]- 347.08607 171.3
[M]+ 326.11085 171.4
[M]- 326.11195 171.4
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

No patent data available for this compound.