CID 44257539

6-butyryl-5,7-dihydroxy-8-(3',3'-dimethylallyl)-4-phenylcoumarin

Structural Information

Molecular Formula
C24H24O5
SMILES
CCCC(=O)C1=C(C2=C(C(=C1O)/C=C/C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
InChI
InChI=1S/C24H24O5/c1-4-8-18(25)21-22(27)16(12-11-14(2)3)24-20(23(21)28)17(13-19(26)29-24)15-9-6-5-7-10-15/h5-7,9-14,27-28H,4,8H2,1-3H3/b12-11+
InChIKey
KWRJWFYBGIXCHJ-VAWYXSNFSA-N
Compound name
6-butanoyl-5,7-dihydroxy-8-[(E)-3-methylbut-1-enyl]-4-phenylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.16238 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.16966 194.8
[M+Na]+ 415.15160 202.6
[M-H]- 391.15510 200.8
[M+NH4]+ 410.19620 204.7
[M+K]+ 431.12554 198.3
[M+H-H2O]+ 375.15964 186.3
[M+HCOO]- 437.16058 210.8
[M+CH3COO]- 451.17623 222.0
[M+Na-2H]- 413.13705 194.0
[M]+ 392.16183 199.1
[M]- 392.16293 199.1
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.