CID 24797519

2-o-caffeoylhydroxycitric acid

Structural Information

Molecular Formula
C15H14O11
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O
InChI
InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2+
InChIKey
OUWOVSUGDPWIBY-DUXPYHPUSA-N
Compound name
1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropane-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

370.05362 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.06090 172.7
[M+Na]+ 393.04284 175.3
[M-H]- 369.04634 167.7
[M+NH4]+ 388.08744 179.4
[M+K]+ 409.01678 175.2
[M+H-H2O]+ 353.05088 166.7
[M+HCOO]- 415.05182 182.7
[M+CH3COO]- 429.06747 202.7
[M+Na-2H]- 391.02829 170.1
[M]+ 370.05307 172.9
[M]- 370.05417 172.9
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

patents stripe