CID 53477799

2-amino-3-[4-[4-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3-hydroxyphenyl] propionic acid

Structural Information

Molecular Formula
C18H20N2O6
SMILES
C1=CC(=C(C=C1CC(C(=O)O)N)O)C2=C(C=C(C=C2)CC(C(=O)O)N)O
InChI
InChI=1S/C18H20N2O6/c19-13(17(23)24)5-9-1-3-11(15(21)7-9)12-4-2-10(8-16(12)22)6-14(20)18(25)26/h1-4,7-8,13-14,21-22H,5-6,19-20H2,(H,23,24)(H,25,26)
InChIKey
FHOZGLMQYMAREG-UHFFFAOYSA-N
Compound name
2-amino-3-[4-[4-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3-hydroxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

360.13214 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13942 183.3
[M+Na]+ 383.12136 186.6
[M-H]- 359.12486 183.8
[M+NH4]+ 378.16596 191.4
[M+K]+ 399.09530 183.8
[M+H-H2O]+ 343.12940 175.4
[M+HCOO]- 405.13034 198.4
[M+CH3COO]- 419.14599 215.1
[M+Na-2H]- 381.10681 178.7
[M]+ 360.13159 179.2
[M]- 360.13269 179.2
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

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