CID 847167

332388-38-2

Structural Information

Molecular Formula
C15H21N5O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC(=O)OC
InChI
InChI=1S/C15H21N5O4/c1-18-12-11(13(22)17-15(18)23)20(9-10(21)24-2)14(16-12)19-7-5-3-4-6-8-19/h3-9H2,1-2H3,(H,17,22,23)
InChIKey
RHHVAIGGJYMNRB-UHFFFAOYSA-N
Compound name
methyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.15936 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.16664 176.9
[M+Na]+ 358.14858 185.6
[M-H]- 334.15208 179.1
[M+NH4]+ 353.19318 185.7
[M+K]+ 374.12252 185.2
[M+H-H2O]+ 318.15662 165.3
[M+HCOO]- 380.15756 190.4
[M+CH3COO]- 394.17321 207.7
[M+Na-2H]- 356.13403 177.1
[M]+ 335.15881 175.5
[M]- 335.15991 175.5
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

No patent data available for this compound.