CID 44257540

6-butyryl-5-hydroxy-4-phenylseselin

Structural Information

Molecular Formula
C24H22O5
SMILES
CCCC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
InChI
InChI=1S/C24H22O5/c1-4-8-17(25)20-21(27)19-16(14-9-6-5-7-10-14)13-18(26)28-22(19)15-11-12-24(2,3)29-23(15)20/h5-7,9-13,27H,4,8H2,1-3H3
InChIKey
HTYHJXFUSAYYEQ-UHFFFAOYSA-N
Compound name
6-butanoyl-5-hydroxy-8,8-dimethyl-4-phenylpyrano[2,3-h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

390.14673 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.15401 194.0
[M+Na]+ 413.13595 203.9
[M-H]- 389.13945 203.2
[M+NH4]+ 408.18055 206.3
[M+K]+ 429.10989 201.4
[M+H-H2O]+ 373.14399 184.7
[M+HCOO]- 435.14493 209.4
[M+CH3COO]- 449.16058 204.6
[M+Na-2H]- 411.12140 198.3
[M]+ 390.14618 199.6
[M]- 390.14728 199.6
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

patents stripe