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 172.4
[M+Na]+ 349.10062 174.6
[M-H]- 325.10412 169.6
[M+NH4]+ 344.14522 181.9
[M+K]+ 365.07456 173.6
[M+H-H2O]+ 309.10866 165.2
[M+HCOO]- 371.10960 187.5
[M+CH3COO]- 385.12525 206.5
[M+Na-2H]- 347.08607 168.3
[M]+ 326.11085 169.4
[M]- 326.11195 169.4
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.