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]+ 310.150976 172.2
[M+Na]+ 332.132918 183.8
[M-H]- 308.136424 172.2
[M+NH4]+ 327.177523 184.5
[M+K]+ 348.106858 180.1
[M+H-H2O]+ 292.140960 164.7
[M+HCOO]- 354.141901 190.2
[M+CH3COO]- 368.157551 207.0
[M+Na-2H]- 330.118366 176.2
[M]+ 309.14315142 178.2
[M]- 309.14424858 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.