CID 6446384

D 725

Structural Information

Molecular Formula
C21H30O4
SMILES
CCCCCCC(=O)OC(/C=C/C1=CC2=C(C=C1)OCO2)C(C)(C)C
InChI
InChI=1S/C21H30O4/c1-5-6-7-8-9-20(22)25-19(21(2,3)4)13-11-16-10-12-17-18(14-16)24-15-23-17/h10-14,19H,5-9,15H2,1-4H3/b13-11+
InChIKey
OTQWBSSYNOHBQV-ACCUITESSA-N
Compound name
[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-yl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21442 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22170 189.8
[M+Na]+ 369.20364 193.9
[M-H]- 345.20714 194.2
[M+NH4]+ 364.24824 203.3
[M+K]+ 385.17758 193.0
[M+H-H2O]+ 329.21168 183.8
[M+HCOO]- 391.21262 205.3
[M+CH3COO]- 405.22827 213.0
[M+Na-2H]- 367.18909 191.0
[M]+ 346.21387 196.0
[M]- 346.21497 196.0
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.