CID 3040273

51920-73-1

Structural Information

Molecular Formula
C19H24N6O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCOC(=O)C3=CN=CC=C3)O
InChI
InChI=1S/C19H24N6O5/c1-22(7-8-30-18(28)13-5-4-6-20-9-13)10-14(26)11-25-12-21-16-15(25)17(27)24(3)19(29)23(16)2/h4-6,9,12,14,26H,7-8,10-11H2,1-3H3
InChIKey
FCWYHNPIADNOEV-UHFFFAOYSA-N
Compound name
2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.18082 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18810 196.7
[M+Na]+ 439.17004 205.6
[M-H]- 415.17354 199.4
[M+NH4]+ 434.21464 202.7
[M+K]+ 455.14398 202.0
[M+H-H2O]+ 399.17808 185.7
[M+HCOO]- 461.17902 213.8
[M+CH3COO]- 475.19467 229.3
[M+Na-2H]- 437.15549 197.7
[M]+ 416.18027 205.0
[M]- 416.18137 205.0
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.