CID 25229136

Phomopsene

Structural Information

Molecular Formula
C20H32
SMILES
C[C@H]1CCC2=C(CC[C@@H]3[C@]12C[C@@]4([C@H]3C(CC4)(C)C)C)C
InChI
InChI=1S/C20H32/c1-13-6-8-16-17-18(3,4)10-11-19(17,5)12-20(16)14(2)7-9-15(13)20/h14,16-17H,6-12H2,1-5H3/t14-,16-,17+,19+,20+/m0/s1
InChIKey
WFXPJSKWJXCYJM-TWRRNRRFSA-N
Compound name
(1S,2S,9S,10R,14R)-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,5.010,14]pentadec-5-ene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

272.2504 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.257676 171.1
[M+Na]+ 295.239618 179.3
[M-H]- 271.243124 177.8
[M+NH4]+ 290.284223 201.6
[M+K]+ 311.213558 172.9
[M+H-H2O]+ 255.247660 167.1
[M+HCOO]- 317.248601 186.6
[M+CH3COO]- 331.264251 182.9
[M+Na-2H]- 293.225066 169.0
[M]+ 272.24985142 168.4
[M]- 272.25094858 168.4
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

No patent data available for this compound.