CID 11238290

Schembl3868376

Structural Information

Molecular Formula
C33H48O7
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C33H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(38)39-31-23-26-28(36)21-25(34)22-30(26)40-33(31)24-18-19-27(35)29(37)20-24/h18-22,31,33-37H,2-17,23H2,1H3/t31-,33+/m0/s1
InChIKey
PTVAIUHIJOPCNO-CQTOTRCISA-N
Compound name
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

556.34 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.34728 243.4
[M+Na]+ 579.32922 243.2
[M-H]- 555.33272 243.6
[M+NH4]+ 574.37382 244.7
[M+K]+ 595.30316 238.3
[M+H-H2O]+ 539.33726 232.9
[M+HCOO]- 601.33820 251.0
[M+CH3COO]- 615.35385 249.2
[M+Na-2H]- 577.31467 236.9
[M]+ 556.33945 248.9
[M]- 556.34055 248.9
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

No patent data available for this compound.