CID 1854108

3,4,8-trimethyl-7-[2-oxo-2-(4-pentylphenyl)ethoxy]-2h-chromen-2-one

Structural Information

Molecular Formula
C25H28O4
SMILES
CCCCCC1=CC=C(C=C1)C(=O)COC2=C(C3=C(C=C2)C(=C(C(=O)O3)C)C)C
InChI
InChI=1S/C25H28O4/c1-5-6-7-8-19-9-11-20(12-10-19)22(26)15-28-23-14-13-21-16(2)17(3)25(27)29-24(21)18(23)4/h9-14H,5-8,15H2,1-4H3
InChIKey
CYRMKLRTUTUHKA-UHFFFAOYSA-N
Compound name
3,4,8-trimethyl-7-[2-oxo-2-(4-pentylphenyl)ethoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.19876 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.20604 197.4
[M+Na]+ 415.18798 205.9
[M-H]- 391.19148 205.9
[M+NH4]+ 410.23258 209.0
[M+K]+ 431.16192 202.1
[M+H-H2O]+ 375.19602 188.0
[M+HCOO]- 437.19696 216.7
[M+CH3COO]- 451.21261 227.4
[M+Na-2H]- 413.17343 197.8
[M]+ 392.19821 205.5
[M]- 392.19931 205.5
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.