CID 73832277

Fumaritine n-oxide

Structural Information

Molecular Formula
C20H21NO6
SMILES
C[N+]1(CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)O)OC)[O-]
InChI
InChI=1S/C20H21NO6/c1-21(24)6-5-11-7-16(25-2)14(22)8-13(11)20(21)9-12-3-4-15-18(27-10-26-15)17(12)19(20)23/h3-4,7-8,19,22-23H,5-6,9-10H2,1-2H3
InChIKey
GIGLNPLPIFRSFH-UHFFFAOYSA-N
Compound name
6-methoxy-2-methyl-2-oxidospiro[3,4-dihydroisoquinolin-2-ium-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

371.1369 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.144176 182.2
[M+Na]+ 394.126118 190.8
[M-H]- 370.129624 187.5
[M+NH4]+ 389.170723 199.2
[M+K]+ 410.100058 182.7
[M+H-H2O]+ 354.134160 180.9
[M+HCOO]- 416.135101 192.6
[M+CH3COO]- 430.150751 202.6
[M+Na-2H]- 392.111566 188.0
[M]+ 371.13635142 181.8
[M]- 371.13744858 181.8
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

No patent data available for this compound.