CID 146672465

Chebi:153067

Structural Information

Molecular Formula
C15H14O10
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O)O)O
InChI
InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2+/t8-,13+/m0/s1
InChIKey
KYSQDMNDMYECNZ-GGKWECFFSA-N
Compound name
(1R,2S)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.0587 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.06598 171.7
[M+Na]+ 377.04792 174.6
[M-H]- 353.05142 168.0
[M+NH4]+ 372.09252 179.8
[M+K]+ 393.02186 174.3
[M+H-H2O]+ 337.05596 165.3
[M+HCOO]- 399.05690 183.6
[M+CH3COO]- 413.07255 202.8
[M+Na-2H]- 375.03337 166.7
[M]+ 354.05815 172.2
[M]- 354.05925 172.2
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

No patent data available for this compound.