CID 497948

[(3s,3as,3bs,5as,9as,11as)-3b-formyl-11a-hydroxy-6,6,9a-trimethyl-1-oxo-3a,4,5,5a,7,8,9,9b,10,11-decahydro-3h-naphtho[1,2-g]isobenzofuran-3-yl] acetate

Structural Information

Molecular Formula
C22H32O6
SMILES
CC(=O)O[C@@H]1[C@H]2[C@@]3(CC[C@@H]4[C@@](C3CC[C@]2(C(=O)O1)O)(CCCC4(C)C)C)C=O
InChI
InChI=1S/C22H32O6/c1-13(24)27-17-16-21(12-23)10-6-14-19(2,3)8-5-9-20(14,4)15(21)7-11-22(16,26)18(25)28-17/h12,14-17,26H,5-11H2,1-4H3/t14-,15?,16-,17-,20-,21-,22-/m0/s1
InChIKey
PJMLKKGYFYODJX-INDDHAHYSA-N
Compound name
[(3S,3aS,3bS,5aS,9aS,11aS)-3b-formyl-11a-hydroxy-6,6,9a-trimethyl-1-oxo-3a,4,5,5a,7,8,9,9b,10,11-decahydro-3H-naphtho[1,2-g][2]benzofuran-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.21988 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.22716 189.4
[M+Na]+ 415.20910 195.7
[M-H]- 391.21260 192.9
[M+NH4]+ 410.25370 211.2
[M+K]+ 431.18304 193.0
[M+H-H2O]+ 375.21714 184.9
[M+HCOO]- 437.21808 195.3
[M+CH3COO]- 451.23373 219.7
[M+Na-2H]- 413.19455 191.4
[M]+ 392.21933 187.9
[M]- 392.22043 187.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.