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]+ 393.169656 194.8
[M+Na]+ 415.151598 202.6
[M-H]- 391.155104 200.8
[M+NH4]+ 410.196203 204.7
[M+K]+ 431.125538 198.3
[M+H-H2O]+ 375.159640 186.3
[M+HCOO]- 437.160581 210.8
[M+CH3COO]- 451.176231 222.0
[M+Na-2H]- 413.137046 194.0
[M]+ 392.16183142 199.1
[M]- 392.16292858 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.