CID 3056396

73771-21-8

Structural Information

Molecular Formula
C17H28N6O4
SMILES
CCOC(=O)N1CCN(CC1)CC(CN2CN(C3=C(C2=O)N(C=N3)C)C)O
InChI
InChI=1S/C17H28N6O4/c1-4-27-17(26)22-7-5-21(6-8-22)9-13(24)10-23-12-20(3)15-14(16(23)25)19(2)11-18-15/h11,13,24H,4-10,12H2,1-3H3
InChIKey
OZDRAKQGMOLFJA-UHFFFAOYSA-N
Compound name
ethyl 4-[3-(3,7-dimethyl-6-oxo-2H-purin-1-yl)-2-hydroxypropyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.2172 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.22448 196.0
[M+Na]+ 403.20642 201.1
[M-H]- 379.20992 193.7
[M+NH4]+ 398.25102 201.6
[M+K]+ 419.18036 197.2
[M+H-H2O]+ 363.21446 185.1
[M+HCOO]- 425.21540 202.0
[M+CH3COO]- 439.23105 218.2
[M+Na-2H]- 401.19187 191.3
[M]+ 380.21665 194.6
[M]- 380.21775 194.6
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.