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]+ 393.206036 197.4
[M+Na]+ 415.187978 205.9
[M-H]- 391.191484 205.9
[M+NH4]+ 410.232583 209.0
[M+K]+ 431.161918 202.1
[M+H-H2O]+ 375.196020 188.0
[M+HCOO]- 437.196961 216.7
[M+CH3COO]- 451.212611 227.4
[M+Na-2H]- 413.173426 197.8
[M]+ 392.19821142 205.5
[M]- 392.19930858 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.