CID 154699681

Ns00117426

Structural Information

Molecular Formula
C21H30O3
SMILES
CCCCCC1=CC(=C2[C@@H]3C=C([C@@H](CC3C(OC2=C1)(C)C)O)C)O
InChI
InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15-,16?,17-/m1/s1
InChIKey
INKUWBOHCFHXTJ-PWZMFNOBSA-N
Compound name
(8R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

25
Patents

330.21948 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22676 181.8
[M+Na]+ 353.20870 189.3
[M-H]- 329.21220 184.9
[M+NH4]+ 348.25330 198.2
[M+K]+ 369.18264 185.2
[M+H-H2O]+ 313.21674 175.3
[M+HCOO]- 375.21768 193.9
[M+CH3COO]- 389.23333 211.7
[M+Na-2H]- 351.19415 183.8
[M]+ 330.21893 183.0
[M]- 330.22003 183.0
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.