CID 5361861

Isoalloxazine, 9-(3-(4-methyl-1-piperazinyl)propyl)-, dihydrochloride

Structural Information

Molecular Formula
C18H22N6O2
SMILES
CN1CCN(CC1)CCCC2=C3C(=CC=C2)N=C4C(=N3)NC(=O)NC4=O
InChI
InChI=1S/C18H22N6O2/c1-23-8-10-24(11-9-23)7-3-5-12-4-2-6-13-14(12)20-16-15(19-13)17(25)22-18(26)21-16/h2,4,6H,3,5,7-11H2,1H3,(H2,20,21,22,25,26)
InChIKey
UQXPGIXNPUPTKR-UHFFFAOYSA-N
Compound name
9-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.18042 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.18770 191.1
[M+Na]+ 377.16964 200.5
[M-H]- 353.17314 188.8
[M+NH4]+ 372.21424 196.2
[M+K]+ 393.14358 190.9
[M+H-H2O]+ 337.17768 178.6
[M+HCOO]- 399.17862 199.5
[M+CH3COO]- 413.19427 197.5
[M+Na-2H]- 375.15509 196.0
[M]+ 354.17987 188.5
[M]- 354.18097 188.5
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.