CID 5270524

Ferulenol acetate

Structural Information

Molecular Formula
C26H32O4
SMILES
CC(=CCC/C(=C/CC/C(=C/CC1=C(C2=CC=CC=C2OC1=O)OC(=O)C)/C)/C)C
InChI
InChI=1S/C26H32O4/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-23-25(29-21(5)27)22-14-6-7-15-24(22)30-26(23)28/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+
InChIKey
NZABKOQHEZBHDS-YEFHWUCQSA-N
Compound name
[2-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.23007 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.23735 203.5
[M+Na]+ 431.21929 208.2
[M-H]- 407.22279 207.4
[M+NH4]+ 426.26389 214.1
[M+K]+ 447.19323 204.0
[M+H-H2O]+ 391.22733 195.5
[M+HCOO]- 453.22827 219.0
[M+CH3COO]- 467.24392 228.4
[M+Na-2H]- 429.20474 200.0
[M]+ 408.22952 209.4
[M]- 408.23062 209.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.