CID 131752859

2-o-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]+ 385.076546 176.3
[M+Na]+ 407.058488 179.0
[M-H]- 383.061994 172.7
[M+NH4]+ 402.103093 183.3
[M+K]+ 423.032428 179.5
[M+H-H2O]+ 367.066530 170.1
[M+HCOO]- 429.067471 187.6
[M+CH3COO]- 443.083121 207.4
[M+Na-2H]- 405.043936 173.9
[M]+ 384.06872142 178.8
[M]- 384.06981858 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.