CID 5270966

Schembl6650989

Structural Information

Molecular Formula
C21H26O5
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C(=C2C(CC)O)OC
InChI
InChI=1S/C21H26O5/c1-6-8-12-11-15(23)25-20-16(12)19-13(9-10-21(3,4)26-19)18(24-5)17(20)14(22)7-2/h9-11,14,22H,6-8H2,1-5H3
InChIKey
DBOCJPFTEBKVFC-UHFFFAOYSA-N
Compound name
6-(1-hydroxypropyl)-5-methoxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

358.178 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18528 185.4
[M+Na]+ 381.16722 195.1
[M-H]- 357.17072 191.4
[M+NH4]+ 376.21182 199.9
[M+K]+ 397.14116 194.0
[M+H-H2O]+ 341.17526 178.2
[M+HCOO]- 403.17620 200.5
[M+CH3COO]- 417.19185 218.4
[M+Na-2H]- 379.15267 189.5
[M]+ 358.17745 193.6
[M]- 358.17855 193.6
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.