CID 172054475

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

Structural Information

Molecular Formula
C27H40O5
SMILES
C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2[C@@H](C4=CC(=C(C=C4O3)O)OC(=O)C(C)(C)C)OC)C)(C)C
InChI
InChI=1S/C27H40O5/c1-24(2,3)23(29)31-19-14-16-18(15-17(19)28)32-27(7)13-10-20-25(4,5)11-9-12-26(20,6)22(27)21(16)30-8/h14-15,20-22,28H,9-13H2,1-8H3/t20-,21+,22+,26-,27-/m0/s1
InChIKey
RMNSIVMAHUHZTA-JBUKQTOJSA-N
Compound name
[(4aS,6aS,12S,12aS,12bS)-9-hydroxy-12-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.28757 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.29485 208.1
[M+Na]+ 467.27679 213.7
[M-H]- 443.28029 211.7
[M+NH4]+ 462.32139 224.6
[M+K]+ 483.25073 212.1
[M+H-H2O]+ 427.28483 201.1
[M+HCOO]- 489.28577 212.3
[M+CH3COO]- 503.30142 234.1
[M+Na-2H]- 465.26224 210.8
[M]+ 444.28702 209.4
[M]- 444.28812 209.4
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.