CID 100936705

[(4ar,9s,9ar)-9a-[[(4ar,9s,9ar)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1h-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1h-benzo[7]annulen-3-yl]methanol

Structural Information

Molecular Formula
C30H50O3
SMILES
C[C@H]1CCCC([C@@H]2[C@]1(CCC(=C2)CO)O[C@@]34CCC(=C[C@@H]3C(CCC[C@@H]4C)(C)C)CO)(C)C
InChI
InChI=1S/C30H50O3/c1-21-9-7-13-27(3,4)25-17-23(19-31)11-15-29(21,25)33-30-16-12-24(20-32)18-26(30)28(5,6)14-8-10-22(30)2/h17-18,21-22,25-26,31-32H,7-16,19-20H2,1-6H3/t21-,22-,25+,26+,29+,30+/m0/s1
InChIKey
FFMWOMGSIICTOY-SOXAYEJESA-N
Compound name
[(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.376 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 212.6
[M+Na]+ 481.36522 216.6
[M-H]- 457.36872 218.3
[M+NH4]+ 476.40982 226.7
[M+K]+ 497.33916 211.8
[M+H-H2O]+ 441.37326 207.0
[M+HCOO]- 503.37420 216.8
[M+CH3COO]- 517.38985 216.9
[M+Na-2H]- 479.35067 209.6
[M]+ 458.37545 203.8
[M]- 458.37655 203.8
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.