CID 172054622

[(4as,6as,12s,12as,12bs)-9-benzoyloxy-12-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] benzoate

Structural Information

Molecular Formula
C36H40O6
SMILES
C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2[C@@H](C4=CC(=C(C=C4O3)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC)C)(C)C
InChI
InChI=1S/C36H40O6/c1-34(2)18-12-19-35(3)29(34)17-20-36(4)31(35)30(39-5)25-21-27(40-32(37)23-13-8-6-9-14-23)28(22-26(25)42-36)41-33(38)24-15-10-7-11-16-24/h6-11,13-16,21-22,29-31H,12,17-20H2,1-5H3/t29-,30+,31+,35-,36-/m0/s1
InChIKey
VZTIBFDYFGDKON-GTDUPSMRSA-N
Compound name
[(4aS,6aS,12S,12aS,12bS)-9-benzoyloxy-12-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.2825 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.28978 241.4
[M+Na]+ 591.27172 244.8
[M-H]- 567.27522 251.1
[M+NH4]+ 586.31632 251.0
[M+K]+ 607.24566 242.5
[M+H-H2O]+ 551.27976 226.5
[M+HCOO]- 613.28070 246.9
[M+CH3COO]- 627.29635 245.9
[M+Na-2H]- 589.25717 240.3
[M]+ 568.28195 241.4
[M]- 568.28305 241.4
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.