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]+ 327.118676 172.4
[M+Na]+ 349.100618 174.6
[M-H]- 325.104124 169.6
[M+NH4]+ 344.145223 181.9
[M+K]+ 365.074558 173.6
[M+H-H2O]+ 309.108660 165.2
[M+HCOO]- 371.109601 187.5
[M+CH3COO]- 385.125251 206.5
[M+Na-2H]- 347.086066 168.3
[M]+ 326.11085142 169.4
[M]- 326.11194858 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.