CID 131752773

Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one

Structural Information

Molecular Formula
C46H60O7
SMILES
CC1(C(CCC2(C1CC(=O)C3=C2CCC4(C3(CCC5(C4CC(CC5)(C)COC(=O)C6=CC=C(C=C6)OC)C)C)C)C)OC(=O)C7=CC=C(C=C7)OC)C
InChI
InChI=1S/C46H60O7/c1-41(2)35-26-34(47)38-33(44(35,5)20-19-37(41)53-40(49)30-12-16-32(51-9)17-13-30)18-21-45(6)36-27-42(3,22-23-43(36,4)24-25-46(38,45)7)28-52-39(48)29-10-14-31(50-8)15-11-29/h10-17,35-37H,18-28H2,1-9H3
InChIKey
XIPDKLJUGQQUJU-UHFFFAOYSA-N
Compound name
[10-(4-methoxybenzoyl)oxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.4339 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.44118 268.9
[M+Na]+ 747.42312 271.1
[M-H]- 723.42662 275.7
[M+NH4]+ 742.46772 279.6
[M+K]+ 763.39706 268.8
[M+H-H2O]+ 707.43116 250.9
[M+HCOO]- 769.43210 265.4
[M+CH3COO]- 783.44775 284.6
[M+Na-2H]- 745.40857 264.7
[M]+ 724.43335 267.9
[M]- 724.43445 267.9
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

No patent data available for this compound.