CID 5274618

Hibicusin

Structural Information

Molecular Formula
C48H60O9
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)(C)C)OC(=O)/C=C/C7=CC=C(C=C7)O
InChI
InChI=1S/C48H60O9/c1-43(2)23-24-47(42(54)55)25-26-48(29-56-40(52)17-11-31-9-15-35(50)36(51)27-31)33(34(47)28-43)14-16-38-45(5)21-20-39(44(3,4)37(45)19-22-46(38,48)6)57-41(53)18-10-30-7-12-32(49)13-8-30/h7-15,17-18,27,34,37-39,49-51H,16,19-26,28-29H2,1-6H3,(H,54,55)/b17-11+,18-10+/t34-,37?,38?,39-,45-,46+,47-,48-/m0/s1
InChIKey
HQBFUVHKMPXOEV-PYCNGLOHSA-N
Compound name
(4aS,6aR,6bR,10S,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

780.4237 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.43098 280.0
[M+Na]+ 803.41292 279.8
[M-H]- 779.41642 281.3
[M+NH4]+ 798.45752 285.8
[M+K]+ 819.38686 277.4
[M+H-H2O]+ 763.42096 265.8
[M+HCOO]- 825.42190 269.8
[M+CH3COO]- 839.43755 287.0
[M+Na-2H]- 801.39837 275.3
[M]+ 780.42315 275.4
[M]- 780.42425 275.4
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

No patent data available for this compound.