CID 1084951

478253-06-4

Structural Information

Molecular Formula
C17H24ClN5O2
SMILES
C/C(=C/CN1C2=C(N=C1N3CCCCCC3)N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C17H24ClN5O2/c1-12(18)8-11-23-13-14(20(2)17(25)21(3)15(13)24)19-16(23)22-9-6-4-5-7-10-22/h8H,4-7,9-11H2,1-3H3/b12-8-
InChIKey
QRXRVWFDWJXAOS-WQLSENKSSA-N
Compound name
8-(azepan-1-yl)-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.16187 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.16915 184.3
[M+Na]+ 388.15109 195.2
[M-H]- 364.15459 187.2
[M+NH4]+ 383.19569 194.0
[M+K]+ 404.12503 192.5
[M+H-H2O]+ 348.15913 171.9
[M+HCOO]- 410.16007 193.9
[M+CH3COO]- 424.17572 193.3
[M+Na-2H]- 386.13654 182.7
[M]+ 365.16132 184.7
[M]- 365.16242 184.7
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.