CID 3009240

3-o-octanoyl-(+)-catechin

Structural Information

Molecular Formula
C23H28O7
SMILES
CCCCCCCC(=O)O[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C23H28O7/c1-2-3-4-5-6-7-22(28)29-21-13-16-18(26)11-15(24)12-20(16)30-23(21)14-8-9-17(25)19(27)10-14/h8-12,21,23-27H,2-7,13H2,1H3/t21-,23+/m0/s1
InChIKey
FQKHCXJBKHKDGT-JTHBVZDNSA-N
Compound name
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

416.1835 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.19078 199.9
[M+Na]+ 439.17272 204.5
[M-H]- 415.17622 202.4
[M+NH4]+ 434.21732 207.3
[M+K]+ 455.14666 201.4
[M+H-H2O]+ 399.18076 191.5
[M+HCOO]- 461.18170 211.2
[M+CH3COO]- 475.19735 220.5
[M+Na-2H]- 437.15817 198.5
[M]+ 416.18295 202.4
[M]- 416.18405 202.4
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

patents stripe