CID 21603671

Isoxeniaphyllenol

Structural Information

Molecular Formula
C20H32O
SMILES
C/C/1=C\CCC(=C)[C@H]2C[C@@]([C@@H]2CC1)(C)C/C=C/C(C)(C)O
InChI
InChI=1S/C20H32O/c1-15-8-6-9-16(2)17-14-20(5,18(17)11-10-15)13-7-12-19(3,4)21/h7-8,12,17-18,21H,2,6,9-11,13-14H2,1,3-5H3/b12-7+,15-8+/t17-,18-,20-/m1/s1
InChIKey
BLKYNXQZVZSPOH-PITHWRBHSA-N
Compound name
(E)-5-[(1S,5E,9R,10R)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-2-methylpent-3-en-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.24533 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.25261 151.3
[M+Na]+ 311.23455 162.3
[M-H]- 287.23805 155.2
[M+NH4]+ 306.27915 155.6
[M+K]+ 327.20849 157.1
[M+H-H2O]+ 271.24259 147.3
[M+HCOO]- 333.24353 157.1
[M+CH3COO]- 347.25918 158.6
[M+Na-2H]- 309.22000 161.4
[M]+ 288.24478 156.3
[M]- 288.24588 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.