CID 14630594

Lapathinol

Structural Information

Molecular Formula
C17H16O6
SMILES
COC1=C2C(=C(C3=C1OCO3)O)C(C(CO2)C4=CC=CC=C4)O
InChI
InChI=1S/C17H16O6/c1-20-16-14-11(13(19)15-17(16)23-8-22-15)12(18)10(7-21-14)9-5-3-2-4-6-9/h2-6,10,12,18-19H,7-8H2,1H3
InChIKey
ZMBBHXKABSUVRA-UHFFFAOYSA-N
Compound name
4-methoxy-7-phenyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromene-8,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

316.0947 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10198 168.4
[M+Na]+ 339.08392 176.8
[M-H]- 315.08742 176.8
[M+NH4]+ 334.12852 181.5
[M+K]+ 355.05786 176.6
[M+H-H2O]+ 299.09196 162.4
[M+HCOO]- 361.09290 182.9
[M+CH3COO]- 375.10855 180.0
[M+Na-2H]- 337.06937 173.2
[M]+ 316.09415 171.6
[M]- 316.09525 171.6
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

patents stripe