CID 5273792

Helioxanthin derivative 5-4-2

Structural Information

Molecular Formula
C20H13NO5
SMILES
C1C2=C(C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)N1
InChI
InChI=1S/C20H13NO5/c22-20-12-5-10-2-4-15-19(26-9-24-15)18(10)17(13(12)7-21-20)11-1-3-14-16(6-11)25-8-23-14/h1-6H,7-9H2,(H,21,22)
InChIKey
UVKXTQRJKHBAMT-UHFFFAOYSA-N
Compound name
10-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

347.07938 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08666 171.1
[M+Na]+ 370.06860 181.3
[M-H]- 346.07210 182.5
[M+NH4]+ 365.11320 186.1
[M+K]+ 386.04254 180.3
[M+H-H2O]+ 330.07664 168.0
[M+HCOO]- 392.07758 184.8
[M+CH3COO]- 406.09323 183.3
[M+Na-2H]- 368.05405 172.7
[M]+ 347.07883 175.3
[M]- 347.07993 175.3
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