CID 5318993

Licoagrone

Structural Information

Molecular Formula
C45H42O10
SMILES
CC(=CCC1=CC2=C(C=C1O)OC(C2=O)(C3=CC(=C(C=C3/C=C\4/C(=O)C5=C(O4)C(=C(C=C5)O)CC=C(C)C)O)O)C(=O)C6=CC(=C(C=C6)O)CC=C(C)C)C
InChI
InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20-
InChIKey
MEJLVLSNRYLDSG-MDCVPAOJSA-N
Compound name
2-[4,5-dihydroxy-2-[(Z)-[6-hydroxy-7-(3-methylbut-2-enyl)-3-oxo-1-benzofuran-2-ylidene]methyl]phenyl]-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(3-methylbut-2-enyl)-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

742.2778 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.28508 258.6
[M+Na]+ 765.26702 267.5
[M-H]- 741.27052 264.3
[M+NH4]+ 760.31162 264.3
[M+K]+ 781.24096 261.9
[M+H-H2O]+ 725.27506 245.7
[M+HCOO]- 787.27600 265.5
[M+CH3COO]- 801.29165 287.5
[M+Na-2H]- 763.25247 278.3
[M]+ 742.27725 286.5
[M]- 742.27835 286.5
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.