CID 6320331

Helioxanthin 8-1

Structural Information

Molecular Formula
C20H12N2O6
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC5=C3C(=O)NNC5=O)C=CC6=C4OCO6
InChI
InChI=1S/C20H12N2O6/c23-19-11-5-9-2-4-13-18(28-8-26-13)16(9)15(17(11)20(24)22-21-19)10-1-3-12-14(6-10)27-7-25-12/h1-6H,7-8H2,(H,21,23)(H,22,24)
InChIKey
PXSPEYYAEFFUMN-UHFFFAOYSA-N
Compound name
11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

376.06955 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07683 178.9
[M+Na]+ 399.05877 191.5
[M-H]- 375.06227 188.7
[M+NH4]+ 394.10337 189.0
[M+K]+ 415.03271 189.5
[M+H-H2O]+ 359.06681 172.5
[M+HCOO]- 421.06775 191.7
[M+CH3COO]- 435.08340 190.4
[M+Na-2H]- 397.04422 183.6
[M]+ 376.06900 184.7
[M]- 376.07010 184.7
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