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 183.2
[M+Na]+ 373.19854 191.4
[M+NH4]+ 368.24314 192.4
[M+K]+ 389.17248 184.9
[M-H]- 349.20204 185.8
[M+Na-2H]- 371.18399 186.5
[M]+ 350.20877 185.1
[M]- 350.20987 185.1
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.