CID 206646

Nv 14

Structural Information

Molecular Formula
C15H15N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CC3=CN=CC=C3)CC(=O)O
InChI
InChI=1S/C15H15N5O4/c1-18-13-12(14(23)19(2)15(18)24)20(8-11(21)22)10(17-13)6-9-4-3-5-16-7-9/h3-5,7H,6,8H2,1-2H3,(H,21,22)
InChIKey
QCYXBUMUKOUOLA-UHFFFAOYSA-N
Compound name
2-[1,3-dimethyl-2,6-dioxo-8-(pyridin-3-ylmethyl)purin-7-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1124 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11968 175.8
[M+Na]+ 352.10162 189.0
[M-H]- 328.10512 177.8
[M+NH4]+ 347.14622 185.6
[M+K]+ 368.07556 183.3
[M+H-H2O]+ 312.10966 166.1
[M+HCOO]- 374.11060 193.5
[M+CH3COO]- 388.12625 208.4
[M+Na-2H]- 350.08707 178.3
[M]+ 329.11185 182.0
[M]- 329.11295 182.0
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.