CID 455906

Chembl128870

Structural Information

Molecular Formula
C24H30O7
SMILES
CC(C)CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC4CCCCO4
InChI
InChI=1S/C24H30O7/c1-14(2)13-18(26)29-22-20-16(10-8-15-9-11-17(25)28-21(15)20)31-24(3,4)23(22)30-19-7-5-6-12-27-19/h8-11,14,19,22-23H,5-7,12-13H2,1-4H3
InChIKey
ZZZUFYFKMIQMJZ-UHFFFAOYSA-N
Compound name
[8,8-dimethyl-9-(oxan-2-yloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.19916 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.206436 202.5
[M+Na]+ 453.188378 207.3
[M-H]- 429.191884 211.5
[M+NH4]+ 448.232983 211.6
[M+K]+ 469.162318 209.1
[M+H-H2O]+ 413.196420 193.2
[M+HCOO]- 475.197361 212.0
[M+CH3COO]- 489.213011 230.7
[M+Na-2H]- 451.173826 204.2
[M]+ 430.19861142 206.6
[M]- 430.19970858 206.6
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

No patent data available for this compound.