CID 131708356

Rhizathalene a

Structural Information

Molecular Formula
C20H32
SMILES
C[C@@H]1CC[C@]2(CC[C@@H]([C@@H]2[C@]13CCC(=CC3)C)C(=C)C)C
InChI
InChI=1S/C20H32/c1-14(2)17-9-11-19(5)10-8-16(4)20(18(17)19)12-6-15(3)7-13-20/h6,16-18H,1,7-13H2,2-5H3/t16-,17-,18+,19+,20-/m1/s1
InChIKey
IIMQNFIZNZKEMW-SWBPCFCJSA-N
Compound name
(3S,3aS,4S,5R,7aS)-1',5,7a-trimethyl-3-prop-1-en-2-ylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,4'-cyclohexene]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

272.2504 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.257676 170.5
[M+Na]+ 295.239618 175.3
[M-H]- 271.243124 175.7
[M+NH4]+ 290.284223 194.1
[M+K]+ 311.213558 170.2
[M+H-H2O]+ 255.247660 164.7
[M+HCOO]- 317.248601 183.7
[M+CH3COO]- 331.264251 202.7
[M+Na-2H]- 293.225066 168.9
[M]+ 272.24985142 163.4
[M]- 272.25094858 163.4
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

patents stripe