CID 11701776

Beta-araneosene

Structural Information

Molecular Formula
C20H32
SMILES
C/C/1=C\CC/C(=C/C[C@@]2(CCC(=C(C)C)[C@H]2CC1)C)/C
InChI
InChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,19H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+/t19-,20-/m1/s1
InChIKey
VSEDLQDFSQWMRG-WSHNDMGWSA-N
Compound name
(3aS,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

7
Patents

272.2504 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.257676 167.8
[M+Na]+ 295.239618 172.8
[M-H]- 271.243124 169.3
[M+NH4]+ 290.284223 186.9
[M+K]+ 311.213558 169.3
[M+H-H2O]+ 255.247660 165.8
[M+HCOO]- 317.248601 183.4
[M+CH3COO]- 331.264251 198.0
[M+Na-2H]- 293.225066 165.3
[M]+ 272.24985142 161.0
[M]- 272.25094858 161.0
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

patents stripe