CID 3001668

Chembl7693

Structural Information

Molecular Formula
C22H28O5
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C(=C2C(CC)O)OCC
InChI
InChI=1S/C22H28O5/c1-6-9-13-12-16(24)26-21-17(13)20-14(10-11-22(4,5)27-20)19(25-8-3)18(21)15(23)7-2/h10-12,15,23H,6-9H2,1-5H3
InChIKey
AXGJKBJCZOQDTI-UHFFFAOYSA-N
Compound name
5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

372.19366 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.200936 190.2
[M+Na]+ 395.182878 199.4
[M-H]- 371.186384 196.0
[M+NH4]+ 390.227483 204.0
[M+K]+ 411.156818 198.0
[M+H-H2O]+ 355.190920 182.7
[M+HCOO]- 417.191861 204.9
[M+CH3COO]- 431.207511 221.3
[M+Na-2H]- 393.168326 193.7
[M]+ 372.19311142 198.6
[M]- 372.19420858 198.6
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.