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]+ 372.16664 188.3
[M+Na]+ 394.14858 202.1
[M-H]- 370.15208 192.1
[M+NH4]+ 389.19318 197.6
[M+K]+ 410.12252 197.1
[M+H-H2O]+ 354.15662 178.7
[M+HCOO]- 416.15756 205.4
[M+CH3COO]- 430.17321 222.2
[M+Na-2H]- 392.13403 187.3
[M]+ 371.15881 197.5
[M]- 371.15991 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