CID 98608

Phellopterin

Structural Information

Molecular Formula
C17H16O5
SMILES
CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C
InChI
InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3
InChIKey
BMLZFLQMBMYVHG-UHFFFAOYSA-N
Compound name
4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

37
References

258
Patents

300.09976 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10704 165.9
[M+Na]+ 323.08898 177.4
[M-H]- 299.09248 174.0
[M+NH4]+ 318.13358 183.0
[M+K]+ 339.06292 176.3
[M+H-H2O]+ 283.09702 160.0
[M+HCOO]- 345.09796 188.1
[M+CH3COO]- 359.11361 204.3
[M+Na-2H]- 321.07443 172.0
[M]+ 300.09921 176.2
[M]- 300.10031 176.2
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