CID 171119963

Crannenol b

Structural Information

Molecular Formula
C17H26O2
SMILES
C/C(=C\C/C=C(/C)\C=C)/CC/C=C(/C)\COC(=O)C
InChI
InChI=1S/C17H26O2/c1-6-14(2)9-7-10-15(3)11-8-12-16(4)13-19-17(5)18/h6,9-10,12H,1,7-8,11,13H2,2-5H3/b14-9-,15-10+,16-12-
InChIKey
CVZSGAMDFIAZKB-LANRBNROSA-N
Compound name
[(2Z,6E,9Z)-2,6,10-trimethyldodeca-2,6,9,11-tetraenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.19327 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.200546 168.3
[M+Na]+ 285.182488 172.0
[M-H]- 261.185994 167.3
[M+NH4]+ 280.227093 185.1
[M+K]+ 301.156428 168.7
[M+H-H2O]+ 245.190530 162.7
[M+HCOO]- 307.191471 186.2
[M+CH3COO]- 321.207121 200.5
[M+Na-2H]- 283.167936 164.9
[M]+ 262.19272142 170.4
[M]- 262.19381858 170.4
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.