CID 5281384

Neocembrene

Structural Information

Molecular Formula
C20H32
SMILES
C/C/1=C\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(=C)C)/C
InChI
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1
InChIKey
VWSPQDDPRITBAM-KPGNMOGWSA-N
Compound name
(1E,5E,9E,12R)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

141
Patents

272.2504 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.257676 166.4
[M+Na]+ 295.239618 170.6
[M-H]- 271.243124 167.9
[M+NH4]+ 290.284223 180.4
[M+K]+ 311.213558 167.4
[M+H-H2O]+ 255.247660 163.6
[M+HCOO]- 317.248601 183.1
[M+CH3COO]- 331.264251 197.8
[M+Na-2H]- 293.225066 164.0
[M]+ 272.24985142 159.4
[M]- 272.25094858 159.4
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