CID 154699555

Ns00117315

Structural Information

Molecular Formula
C21H30O3
SMILES
CCCCCC1=CC(=C2[C@@H]3C=C(C[C@@H](C3C(OC2=C1)(C)C)O)C)O
InChI
InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-15-9-13(2)10-17(23)20(15)21(3,4)24-18(19)12-14/h9,11-12,15,17,20,22-23H,5-8,10H2,1-4H3/t15-,17-,20?/m0/s1
InChIKey
DJCKLUPKZRLTPE-RQFJBDDASA-N
Compound name
(7S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,7-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

330.21948 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.226756 181.8
[M+Na]+ 353.208698 189.3
[M-H]- 329.212204 184.9
[M+NH4]+ 348.253303 198.2
[M+K]+ 369.182638 185.2
[M+H-H2O]+ 313.216740 175.3
[M+HCOO]- 375.217681 193.9
[M+CH3COO]- 389.233331 211.7
[M+Na-2H]- 351.194146 183.8
[M]+ 330.21893142 183.0
[M]- 330.22002858 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.