CID 3062554

98402-31-4

Structural Information

Molecular Formula
C17H26N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)C3=NCCCCC3)O
InChI
InChI=1S/C17H26N6O3/c1-20(13-7-5-4-6-8-18-13)9-12(24)10-23-11-19-15-14(23)16(25)22(3)17(26)21(15)2/h11-12,24H,4-10H2,1-3H3
InChIKey
SLGMLVKARYRNSL-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.20663 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.21391 185.5
[M+Na]+ 385.19585 193.7
[M-H]- 361.19935 189.4
[M+NH4]+ 380.24045 193.9
[M+K]+ 401.16979 194.2
[M+H-H2O]+ 345.20389 173.3
[M+HCOO]- 407.20483 201.0
[M+CH3COO]- 421.22048 219.2
[M+Na-2H]- 383.18130 185.9
[M]+ 362.20608 186.1
[M]- 362.20718 186.1
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.