CID 199862

5135-92-2

Structural Information

Molecular Formula
C14H21N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCCC3)O
InChI
InChI=1S/C14H21N5O3/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-5-3-4-6-18/h9-10,20H,3-8H2,1-2H3
InChIKey
RYLZSSCIDKBMID-UHFFFAOYSA-N
Compound name
7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

307.16443 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.17171 171.8
[M+Na]+ 330.15365 182.3
[M-H]- 306.15715 173.1
[M+NH4]+ 325.19825 184.3
[M+K]+ 346.12759 177.9
[M+H-H2O]+ 290.16169 162.7
[M+HCOO]- 352.16263 187.7
[M+CH3COO]- 366.17828 203.3
[M+Na-2H]- 328.13910 170.5
[M]+ 307.16388 174.7
[M]- 307.16498 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.