CID 73401

Marrubiin

Structural Information

Molecular Formula
C20H28O4
SMILES
C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C
InChI
InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1
InChIKey
HQLLRHCTVDVUJB-OBHOOXMTSA-N
Compound name
(1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

29
References

169
Patents

332.19876 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 176.1
[M+Na]+ 355.18798 183.4
[M-H]- 331.19148 183.3
[M+NH4]+ 350.23258 198.5
[M+K]+ 371.16192 180.9
[M+H-H2O]+ 315.19602 172.1
[M+HCOO]- 377.19696 188.3
[M+CH3COO]- 391.21261 187.1
[M+Na-2H]- 353.17343 178.5
[M]+ 332.19821 177.0
[M]- 332.19931 177.0
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.