CID 493810

Chembl474691

Structural Information

Molecular Formula
C18H19NO7
SMILES
C1=CC(=C(C=C1C[C@H]([C@@H](CC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)N)O)O
InChI
InChI=1S/C18H19NO7/c19-17(24)11(5-9-1-3-13(20)15(22)7-9)12(18(25)26)6-10-2-4-14(21)16(23)8-10/h1-4,7-8,11-12,20-23H,5-6H2,(H2,19,24)(H,25,26)/t11-,12-/m1/s1
InChIKey
MGQTXKULYUUFND-VXGBXAGGSA-N
Compound name
(2R,3R)-4-amino-2,3-bis[(3,4-dihydroxyphenyl)methyl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

361.11615 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.12343 181.5
[M+Na]+ 384.10537 185.1
[M-H]- 360.10887 181.2
[M+NH4]+ 379.14997 189.4
[M+K]+ 400.07931 182.4
[M+H-H2O]+ 344.11341 174.0
[M+HCOO]- 406.11435 194.9
[M+CH3COO]- 420.13000 210.2
[M+Na-2H]- 382.09082 177.2
[M]+ 361.11560 178.8
[M]- 361.11670 178.8
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.