CID 362867

Nsc627273

Structural Information

Molecular Formula
C16H13N5O3
SMILES
CN1C2=C(C3=CC=CC=C3C1=O)N=C4C(=N2)N(C(=O)N(C4=O)C)C
InChI
InChI=1S/C16H13N5O3/c1-19-12-10(8-6-4-5-7-9(8)14(19)22)17-11-13(18-12)20(2)16(24)21(3)15(11)23/h4-7H,1-3H3
InChIKey
MUDVQYUOBYNPBR-UHFFFAOYSA-N
Compound name
6,8,10-trimethylisoquinolino[4,3-g]pteridine-5,9,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.10184 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.10912 180.5
[M+Na]+ 346.09106 197.1
[M-H]- 322.09456 182.4
[M+NH4]+ 341.13566 191.7
[M+K]+ 362.06500 189.6
[M+H-H2O]+ 306.09910 169.5
[M+HCOO]- 368.10004 196.6
[M+CH3COO]- 382.11569 191.7
[M+Na-2H]- 344.07651 188.3
[M]+ 323.10129 187.6
[M]- 323.10239 187.6
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.