CID 171120339

Heterophynone

Structural Information

Molecular Formula
C27H34O6
SMILES
CCCCCC1=C(C(=CC(=C1)OC)O)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)CCCCC)O
InChI
InChI=1S/C27H34O6/c1-5-7-9-11-17-13-19(31-3)15-21(28)23(17)27-26(30)25(29)24-18(12-10-8-6-2)14-20(32-4)16-22(24)33-27/h13-16,28,30H,5-12H2,1-4H3
InChIKey
BHQQDOAHSFFCFD-UHFFFAOYSA-N
Compound name
3-hydroxy-2-(2-hydroxy-4-methoxy-6-pentylphenyl)-7-methoxy-5-pentylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.23553 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.24281 214.6
[M+Na]+ 477.22475 222.4
[M-H]- 453.22825 220.5
[M+NH4]+ 472.26935 222.6
[M+K]+ 493.19869 218.6
[M+H-H2O]+ 437.23279 204.9
[M+HCOO]- 499.23373 231.0
[M+CH3COO]- 513.24938 235.7
[M+Na-2H]- 475.21020 213.0
[M]+ 454.23498 224.7
[M]- 454.23608 224.7
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.