CID 5494880

Schembl7170109

Structural Information

Molecular Formula
C17H18O4
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C(=C2)O
InChI
InChI=1S/C17H18O4/c1-4-5-10-8-14(19)20-13-9-12(18)11-6-7-17(2,3)21-16(11)15(10)13/h6-9,18H,4-5H2,1-3H3
InChIKey
PTXVUDJOJQSVCJ-UHFFFAOYSA-N
Compound name
5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

286.1205 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12778 163.6
[M+Na]+ 309.10972 174.9
[M-H]- 285.11322 170.2
[M+NH4]+ 304.15432 181.1
[M+K]+ 325.08366 173.1
[M+H-H2O]+ 269.11776 157.0
[M+HCOO]- 331.11870 181.1
[M+CH3COO]- 345.13435 201.9
[M+Na-2H]- 307.09517 171.6
[M]+ 286.11995 169.3
[M]- 286.12105 169.3
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

patents stripe