CID 200146

564-12-5

Structural Information

Molecular Formula
C20H30O5
SMILES
C[C@@H]1C[C@H]([C@@H]2[C@H](CCC[C@@]2([C@]1(CCC3=COC=C3)O)C)C(=O)OC)O
InChI
InChI=1S/C20H30O5/c1-13-11-16(21)17-15(18(22)24-3)5-4-8-19(17,2)20(13,23)9-6-14-7-10-25-12-14/h7,10,12-13,15-17,21,23H,4-6,8-9,11H2,1-3H3/t13-,15+,16-,17+,19+,20-/m1/s1
InChIKey
ARKMUKFGTBTEHL-URHAHMAQSA-N
Compound name
methyl (1S,4aS,5R,6R,8R,8aR)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.20932 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.216596 183.9
[M+Na]+ 373.198538 188.7
[M-H]- 349.202044 188.5
[M+NH4]+ 368.243143 201.1
[M+K]+ 389.172478 186.4
[M+H-H2O]+ 333.206580 178.8
[M+HCOO]- 395.207521 195.6
[M+CH3COO]- 409.223171 208.5
[M+Na-2H]- 371.183986 183.5
[M]+ 350.20877142 182.7
[M]- 350.20986858 182.7
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.