CID 3043686

56021-89-7

Structural Information

Molecular Formula
C18H21N5O4
SMILES
CC1=C(C(=NC=C1)C)C(=O)OC(C)C2=NC3=C(N2C)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C18H21N5O4/c1-9-7-8-19-10(2)12(9)17(25)27-11(3)14-20-15-13(21(14)4)16(24)23(6)18(26)22(15)5/h7-8,11H,1-6H3
InChIKey
DEAMEAMTJAWKPP-UHFFFAOYSA-N
Compound name
1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

371.15936 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.166636 188.3
[M+Na]+ 394.148578 202.1
[M-H]- 370.152084 192.1
[M+NH4]+ 389.193183 197.6
[M+K]+ 410.122518 197.1
[M+H-H2O]+ 354.156620 178.7
[M+HCOO]- 416.157561 205.4
[M+CH3COO]- 430.173211 222.2
[M+Na-2H]- 392.134026 187.3
[M]+ 371.15881142 197.5
[M]- 371.15990858 197.5
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

patents stripe