CID 73425459

Lappaol f

Structural Information

Molecular Formula
C40H42O12
SMILES
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)C[C@H]4COC(=O)[C@@H]4CC5=CC6=C(C(=C5)OC)O[C@@H]([C@H]6CO)C7=CC(=C(C=C7)O)OC
InChI
InChI=1S/C40H42O12/c1-46-32-15-22(5-7-30(32)43)36-28(17-41)26-11-20(13-34(48-3)38(26)51-36)9-24-19-50-40(45)25(24)10-21-12-27-29(18-42)37(52-39(27)35(14-21)49-4)23-6-8-31(44)33(16-23)47-2/h5-8,11-16,24-25,28-29,36-37,41-44H,9-10,17-19H2,1-4H3/t24-,25+,28-,29-,36+,37+/m0/s1
InChIKey
YXNKOCZXAVTXTG-NYGVLQSXSA-N
Compound name
(3R,4R)-3,4-bis[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

18
Patents

714.26764 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.27492 266.0
[M+Na]+ 737.25686 274.3
[M-H]- 713.26036 268.3
[M+NH4]+ 732.30146 270.5
[M+K]+ 753.23080 276.7
[M+H-H2O]+ 697.26490 256.3
[M+HCOO]- 759.26584 271.6
[M+CH3COO]- 773.28149 274.7
[M+Na-2H]- 735.24231 278.7
[M]+ 714.26709 282.6
[M]- 714.26819 282.6
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