CID 172054313

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

Structural Information

Molecular Formula
C30H44O6
SMILES
CC(C)C(=O)OC1=C(C=C2C(=C1)[C@H]([C@@H]3[C@]4(CCCC([C@@H]4CC[C@@]3(O2)C)(C)C)C)OC)OC(=O)C(C)C
InChI
InChI=1S/C30H44O6/c1-17(2)26(31)34-21-15-19-20(16-22(21)35-27(32)18(3)4)36-30(8)14-11-23-28(5,6)12-10-13-29(23,7)25(30)24(19)33-9/h15-18,23-25H,10-14H2,1-9H3/t23-,24+,25+,29-,30-/m0/s1
InChIKey
AUDZOGZWCNKDMN-KMGWZSDISA-N
Compound name
[(4aS,6aS,12S,12aS,12bS)-12-methoxy-4,4,6a,12b-tetramethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.31378 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.32106 219.5
[M+Na]+ 523.30300 222.9
[M-H]- 499.30650 223.4
[M+NH4]+ 518.34760 233.7
[M+K]+ 539.27694 222.9
[M+H-H2O]+ 483.31104 212.1
[M+HCOO]- 545.31198 223.0
[M+CH3COO]- 559.32763 248.5
[M+Na-2H]- 521.28845 217.0
[M]+ 500.31323 222.7
[M]- 500.31433 222.7
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.