CID 170570897

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

Structural Information

Molecular Formula
C28H40O6
SMILES
CCC(=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)CC
InChI
InChI=1S/C28H40O6/c1-8-22(29)32-19-15-17-18(16-20(19)33-23(30)9-2)34-28(6)14-11-21-26(3,4)12-10-13-27(21,5)25(28)24(17)31-7/h15-16,21,24-25H,8-14H2,1-7H3/t21-,24+,25+,27-,28-/m0/s1
InChIKey
MSVGOZYRHOXMFX-PVNFNAHNSA-N
Compound name
[(4aS,6aS,12S,12aS,12bS)-12-methoxy-4,4,6a,12b-tetramethyl-9-propanoyloxy-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.2825 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.28978 212.9
[M+Na]+ 495.27172 217.8
[M-H]- 471.27522 217.4
[M+NH4]+ 490.31632 228.5
[M+K]+ 511.24566 216.8
[M+H-H2O]+ 455.27976 204.7
[M+HCOO]- 517.28070 219.1
[M+CH3COO]- 531.29635 240.9
[M+Na-2H]- 493.25717 213.3
[M]+ 472.28195 216.7
[M]- 472.28305 216.7
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.