CID 200146

Marrubinsaeure [german]

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]+ 351.21660 183.9
[M+Na]+ 373.19854 188.7
[M-H]- 349.20204 188.5
[M+NH4]+ 368.24314 201.1
[M+K]+ 389.17248 186.4
[M+H-H2O]+ 333.20658 178.8
[M+HCOO]- 395.20752 195.6
[M+CH3COO]- 409.22317 208.5
[M+Na-2H]- 371.18399 183.5
[M]+ 350.20877 182.7
[M]- 350.20987 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.