CID 6138419

Moracenin a

Structural Information

Molecular Formula
C45H44O11
SMILES
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O
InChI
InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3
InChIKey
DKBPTKFKCCNXNH-UHFFFAOYSA-N
Compound name
8-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

760.2884 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.29568 262.3
[M+Na]+ 783.27762 272.9
[M-H]- 759.28112 265.5
[M+NH4]+ 778.32222 267.6
[M+K]+ 799.25156 259.3
[M+H-H2O]+ 743.28566 247.7
[M+HCOO]- 805.28660 268.9
[M+CH3COO]- 819.30225 272.1
[M+Na-2H]- 781.26307 288.7
[M]+ 760.28785 293.0
[M]- 760.28895 293.0
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

patents stripe