CID 3040273

Brn 1189716

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]+ 417.188096 196.7
[M+Na]+ 439.170038 205.6
[M-H]- 415.173544 199.4
[M+NH4]+ 434.214643 202.7
[M+K]+ 455.143978 202.0
[M+H-H2O]+ 399.178080 185.7
[M+HCOO]- 461.179021 213.8
[M+CH3COO]- 475.194671 229.3
[M+Na-2H]- 437.155486 197.7
[M]+ 416.18027142 205.0
[M]- 416.18136858 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.