CID 3086962

2-(n-(7-theophyllineacetyl)-amino)-2-methyl-1-propanol

Structural Information

Molecular Formula
C13H19N5O4
SMILES
CC(C)(CO)NC(=O)CN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C13H19N5O4/c1-13(2,6-19)15-8(20)5-18-7-14-10-9(18)11(21)17(4)12(22)16(10)3/h7,19H,5-6H2,1-4H3,(H,15,20)
InChIKey
ZIRMYHBWEAQYHK-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.1437 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15098 172.2
[M+Na]+ 332.13292 183.8
[M-H]- 308.13642 172.2
[M+NH4]+ 327.17752 184.5
[M+K]+ 348.10686 180.1
[M+H-H2O]+ 292.14096 164.7
[M+HCOO]- 354.14190 190.2
[M+CH3COO]- 368.15755 207.0
[M+Na-2H]- 330.11837 176.2
[M]+ 309.14315 178.2
[M]- 309.14425 178.2
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.