CID 3062556

98402-32-5

Structural Information

Molecular Formula
C16H24N6O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(CCO)C3=NCCC3)O
InChI
InChI=1S/C16H24N6O4/c1-19-14-13(15(25)20(2)16(19)26)22(10-18-14)9-11(24)8-21(6-7-23)12-4-3-5-17-12/h10-11,23-24H,3-9H2,1-2H3
InChIKey
XCCAUYGPPGRTAB-UHFFFAOYSA-N
Compound name
7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1859 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.193176 184.2
[M+Na]+ 387.175118 193.2
[M-H]- 363.178624 186.0
[M+NH4]+ 382.219723 194.0
[M+K]+ 403.149058 189.6
[M+H-H2O]+ 347.183160 174.8
[M+HCOO]- 409.184101 201.1
[M+CH3COO]- 423.199751 216.3
[M+Na-2H]- 385.160566 183.3
[M]+ 364.18535142 189.3
[M]- 364.18644858 189.3
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.