CID 185651

28646-40-4

Structural Information

Molecular Formula
C21H30O3
SMILES
CCCCCC1=CC(=C2[C@@H]3CC(=CC[C@H]3C(OC2=C1)(C)C)CO)O
InChI
InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8,11-12,16-17,22-23H,4-7,9-10,13H2,1-3H3/t16-,17-/m1/s1
InChIKey
LOUSQMWLMDHRIK-IAGOWNOFSA-N
Compound name
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

330.21948 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.226756 182.1
[M+Na]+ 353.208698 188.6
[M-H]- 329.212204 184.7
[M+NH4]+ 348.253303 198.2
[M+K]+ 369.182638 184.4
[M+H-H2O]+ 313.216740 175.3
[M+HCOO]- 375.217681 194.2
[M+CH3COO]- 389.233331 210.4
[M+Na-2H]- 351.194146 184.7
[M]+ 330.21893142 182.9
[M]- 330.22002858 182.9
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

patents stripe