CID 54714082

Schembl8945542

Structural Information

Molecular Formula
C21H22O4
SMILES
CC1=C2C(=CC=C1)C(=C(C(=O)O2)CCCCC3=CC=CC=C3OC)O
InChI
InChI=1S/C21H22O4/c1-14-8-7-12-16-19(22)17(21(23)25-20(14)16)11-5-3-9-15-10-4-6-13-18(15)24-2/h4,6-8,10,12-13,22H,3,5,9,11H2,1-2H3
InChIKey
HPBNATAFTBVWMG-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-8-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

338.1518 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15908 180.5
[M+Na]+ 361.14102 189.6
[M-H]- 337.14452 188.0
[M+NH4]+ 356.18562 193.7
[M+K]+ 377.11496 185.8
[M+H-H2O]+ 321.14906 171.9
[M+HCOO]- 383.15000 200.7
[M+CH3COO]- 397.16565 211.8
[M+Na-2H]- 359.12647 184.6
[M]+ 338.15125 186.4
[M]- 338.15235 186.4
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

patents stripe