CID 39046

41905-80-0

Structural Information

Molecular Formula
C26H30O3
SMILES
CCCCC(CC)C(=O)OC1=C(C(=O)C2=CC=CC=C21)C3=C(C=C(C=C3C)C)C
InChI
InChI=1S/C26H30O3/c1-6-8-11-19(7-2)26(28)29-25-21-13-10-9-12-20(21)24(27)23(25)22-17(4)14-16(3)15-18(22)5/h9-10,12-15,19H,6-8,11H2,1-5H3
InChIKey
VPZWBKSYSNFFTK-UHFFFAOYSA-N
Compound name
[3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.21948 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.22676 198.6
[M+Na]+ 413.20870 206.3
[M-H]- 389.21220 206.5
[M+NH4]+ 408.25330 213.6
[M+K]+ 429.18264 201.1
[M+H-H2O]+ 373.21674 191.0
[M+HCOO]- 435.21768 218.2
[M+CH3COO]- 449.23333 227.9
[M+Na-2H]- 411.19415 194.2
[M]+ 390.21893 205.2
[M]- 390.22003 205.2
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.