CID 24788952

Paradisin c

Structural Information

Molecular Formula
C42H46O11
SMILES
C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC4C(OC5(O4)C=CC6=C(O5)C=C7C(=C6OC/C=C(\C)/CCC(C(C)(C)O)O)C=CO7)(C)C
InChI
InChI=1S/C42H46O11/c1-25(7-10-35(43)40(3,4)45)14-19-49-39-28-13-18-42(51-34(28)24-32-30(39)17-22-47-32)52-36(41(5,6)53-42)11-8-26(2)15-20-48-38-27-9-12-37(44)50-33(27)23-31-29(38)16-21-46-31/h9,12-18,21-24,35-36,43,45H,7-8,10-11,19-20H2,1-6H3/b25-14+,26-15+
InChIKey
XJFYVHQSQCXVIW-LVSXPEEVSA-N
Compound name
4-[(E)-5-[4'-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

726.304 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.31128 250.9
[M+Na]+ 749.29322 256.0
[M-H]- 725.29672 255.8
[M+NH4]+ 744.33782 255.9
[M+K]+ 765.26716 259.9
[M+H-H2O]+ 709.30126 246.6
[M+HCOO]- 771.30220 257.2
[M+CH3COO]- 785.31785 260.5
[M+Na-2H]- 747.27867 265.5
[M]+ 726.30345 273.8
[M]- 726.30455 273.8
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