CID 3053086

69517-63-1

Structural Information

Molecular Formula
C18H22N6O4
SMILES
CCN(CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O)C(=O)C3=CN=CC=C3
InChI
InChI=1S/C18H22N6O4/c1-4-23(16(26)12-6-5-7-19-8-12)9-13(25)10-24-11-20-15-14(24)17(27)22(3)18(28)21(15)2/h5-8,11,13,25H,4,9-10H2,1-3H3
InChIKey
NQFXTVAOAPNOFU-UHFFFAOYSA-N
Compound name
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.17026 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.17754 190.5
[M+Na]+ 409.15948 200.3
[M-H]- 385.16298 193.4
[M+NH4]+ 404.20408 198.0
[M+K]+ 425.13342 196.0
[M+H-H2O]+ 369.16752 179.9
[M+HCOO]- 431.16846 207.9
[M+CH3COO]- 445.18411 224.3
[M+Na-2H]- 407.14493 191.8
[M]+ 386.16971 197.3
[M]- 386.17081 197.3
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.