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]+ 431.20644 202.5
[M+Na]+ 453.18838 207.3
[M-H]- 429.19188 211.5
[M+NH4]+ 448.23298 211.6
[M+K]+ 469.16232 209.1
[M+H-H2O]+ 413.19642 193.2
[M+HCOO]- 475.19736 212.0
[M+CH3COO]- 489.21301 230.7
[M+Na-2H]- 451.17383 204.2
[M]+ 430.19861 206.6
[M]- 430.19971 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.