CID 493169

Diphylline acetate

Structural Information

Molecular Formula
C23H18O8
SMILES
CC(=O)OC1=C2COC(=O)C2=C(C3=CC4=C(C=C31)OCO4)C5=CC(=C(C=C5)OC)OC
InChI
InChI=1S/C23H18O8/c1-11(24)31-22-14-8-19-18(29-10-30-19)7-13(14)20(21-15(22)9-28-23(21)25)12-4-5-16(26-2)17(6-12)27-3/h4-8H,9-10H2,1-3H3
InChIKey
CNTFSKFLRYGIJD-UHFFFAOYSA-N
Compound name
[9-(3,4-dimethoxyphenyl)-8-oxo-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.10016 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10744 194.5
[M+Na]+ 445.08938 204.2
[M-H]- 421.09288 207.1
[M+NH4]+ 440.13398 207.2
[M+K]+ 461.06332 205.2
[M+H-H2O]+ 405.09742 189.4
[M+HCOO]- 467.09836 211.1
[M+CH3COO]- 481.11401 206.3
[M+Na-2H]- 443.07483 195.5
[M]+ 422.09961 205.4
[M]- 422.10071 205.4
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.