CID 14165900

Cycloaraneosene

Structural Information

Molecular Formula
C20H32
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3(CCC(=C3CCC2=C)C(C)C)C
InChI
InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13,15,17-18H,3,6-12H2,1-2,4-5H3/t15-,17+,18-,20+/m1/s1
InChIKey
RROMSRXZXPWQPJ-QEEHTWDDSA-N
Compound name
(1R,3S,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

272.2504 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.257676 187.3
[M+Na]+ 295.239618 191.4
[M-H]- 271.243124 189.4
[M+NH4]+ 290.284223 197.9
[M+K]+ 311.213558 189.7
[M+H-H2O]+ 255.247660 183.6
[M+HCOO]- 317.248601 193.1
[M+CH3COO]- 331.264251 190.2
[M+Na-2H]- 293.225066 181.2
[M]+ 272.24985142 184.8
[M]- 272.25094858 184.8
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

patents stripe