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

239
Patents

330.21948 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22676 182.1
[M+Na]+ 353.20870 188.6
[M-H]- 329.21220 184.7
[M+NH4]+ 348.25330 198.2
[M+K]+ 369.18264 184.4
[M+H-H2O]+ 313.21674 175.3
[M+HCOO]- 375.21768 194.2
[M+CH3COO]- 389.23333 210.4
[M+Na-2H]- 351.19415 184.7
[M]+ 330.21893 182.9
[M]- 330.22003 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

No patent data available for this compound.