CID 135850204

2-(5-n-t-butylcarbamoyl-2-propoxyphenyl)-8-azapurin-6-one

Structural Information

Molecular Formula
C18H22N6O3
SMILES
CCCOC1=C(C=C(C=C1)C(=O)NC(C)(C)C)C2=NC3=NNN=C3C(=O)N2
InChI
InChI=1S/C18H22N6O3/c1-5-8-27-12-7-6-10(16(25)21-18(2,3)4)9-11(12)14-19-15-13(17(26)20-14)22-24-23-15/h6-7,9H,5,8H2,1-4H3,(H,21,25)(H2,19,20,22,23,24,26)
InChIKey
DTQHKWTWSFJNQY-UHFFFAOYSA-N
Compound name
N-tert-butyl-3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

370.17532 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.18260 191.7
[M+Na]+ 393.16454 200.8
[M-H]- 369.16804 191.8
[M+NH4]+ 388.20914 198.7
[M+K]+ 409.13848 194.4
[M+H-H2O]+ 353.17258 181.9
[M+HCOO]- 415.17352 206.1
[M+CH3COO]- 429.18917 215.0
[M+Na-2H]- 391.14999 195.7
[M]+ 370.17477 194.3
[M]- 370.17587 194.3
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