CID 3057154

73972-58-4

Structural Information

Molecular Formula
C16H28N6O3
SMILES
CN1CN(C(=O)C2=C1N=CN2C)CC(CN3CCN(CC3)CCO)O
InChI
InChI=1S/C16H28N6O3/c1-18-11-17-15-14(18)16(25)22(12-19(15)2)10-13(24)9-21-5-3-20(4-6-21)7-8-23/h11,13,23-24H,3-10,12H2,1-2H3
InChIKey
WGDHQEGKGVVBMT-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3,7-dimethyl-2H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.2223 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.22958 191.4
[M+Na]+ 375.21152 196.6
[M-H]- 351.21502 187.7
[M+NH4]+ 370.25612 197.6
[M+K]+ 391.18546 191.5
[M+H-H2O]+ 335.21956 180.6
[M+HCOO]- 397.22050 196.9
[M+CH3COO]- 411.23615 211.9
[M+Na-2H]- 373.19697 187.5
[M]+ 352.22175 187.9
[M]- 352.22285 187.9
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.