CID 6446386

D 439

Structural Information

Molecular Formula
C23H24O6
SMILES
CC(=O)OC1=CC=CC=C1C(=O)OC(/C=C/C2=CC3=C(C=C2)OCO3)C(C)(C)C
InChI
InChI=1S/C23H24O6/c1-15(24)28-18-8-6-5-7-17(18)22(25)29-21(23(2,3)4)12-10-16-9-11-19-20(13-16)27-14-26-19/h5-13,21H,14H2,1-4H3/b12-10+
InChIKey
XAHVMDJAXLVHLL-ZRDIBKRKSA-N
Compound name
[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-yl] 2-acetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.1573 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16458 195.5
[M+Na]+ 419.14652 200.4
[M-H]- 395.15002 203.9
[M+NH4]+ 414.19112 206.3
[M+K]+ 435.12046 200.4
[M+H-H2O]+ 379.15456 188.6
[M+HCOO]- 441.15550 211.2
[M+CH3COO]- 455.17115 220.1
[M+Na-2H]- 417.13197 196.4
[M]+ 396.15675 201.6
[M]- 396.15785 201.6
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.