CID 131752859

2-feruloylhydroxycitric acid

Structural Information

Molecular Formula
C16H16O11
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O
InChI
InChI=1S/C16H16O11/c1-26-10-6-8(2-4-9(10)17)3-5-12(20)27-13(14(21)22)16(25,15(23)24)7-11(18)19/h2-6,13,17,25H,7H2,1H3,(H,18,19)(H,21,22)(H,23,24)/b5-3+
InChIKey
QAEWENIBBUMYIB-HWKANZROSA-N
Compound name
2-hydroxy-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

384.06927 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.07655 176.3
[M+Na]+ 407.05849 179.0
[M-H]- 383.06199 172.7
[M+NH4]+ 402.10309 183.3
[M+K]+ 423.03243 179.5
[M+H-H2O]+ 367.06653 170.1
[M+HCOO]- 429.06747 187.6
[M+CH3COO]- 443.08312 207.4
[M+Na-2H]- 405.04394 173.9
[M]+ 384.06872 178.8
[M]- 384.06982 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.