CID 14583334

Mulberrofuran t

Structural Information

Molecular Formula
C44H44O9
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(C=C4O)C5=CC6=C(O5)C(=C(C=C6)O)CC=C(C)C)O
InChI
InChI=1S/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3
InChIKey
XMXZFZDVDCIFKB-UHFFFAOYSA-N
Compound name
[2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

716.2985 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.30578 276.2
[M+Na]+ 739.28772 278.0
[M-H]- 715.29122 285.2
[M+NH4]+ 734.33232 270.2
[M+K]+ 755.26166 275.5
[M+H-H2O]+ 699.29576 265.4
[M+HCOO]- 761.29670 279.0
[M+CH3COO]- 775.31235 280.9
[M+Na-2H]- 737.27317 280.7
[M]+ 716.29795 277.9
[M]- 716.29905 277.9
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

patents stripe