CID 25132131

Viteagnusin d

Structural Information

Molecular Formula
C20H36O2
SMILES
C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC(C)(C=C)O)O)(CCCC2(C)C)C
InChI
InChI=1S/C20H36O2/c1-7-18(5,21)13-14-20(22)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18?,19+,20-/m1/s1
InChIKey
QNIUYBRZAVVKNV-NJNUCJBSSA-N
Compound name
(1R,2R,4aS,8aS)-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.27155 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.278826 176.9
[M+Na]+ 331.260768 181.6
[M-H]- 307.264274 177.3
[M+NH4]+ 326.305373 197.8
[M+K]+ 347.234708 177.5
[M+H-H2O]+ 291.268810 173.6
[M+HCOO]- 353.269751 186.2
[M+CH3COO]- 367.285401 204.9
[M+Na-2H]- 329.246216 179.6
[M]+ 308.27100142 172.9
[M]- 308.27209858 172.9
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.