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

literature stripe

Patent stripe

patents stripe