CID 20249966

2-morpholinomethyl-4-(7'-theophyllinylmethyl)dioxolane

Structural Information

Molecular Formula
C17H23N7O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCC3=NOC(=N3)CCN4CCOCC4
InChI
InChI=1S/C17H23N7O4/c1-21-15-14(16(25)22(2)17(21)26)24(11-18-15)6-3-12-19-13(28-20-12)4-5-23-7-9-27-10-8-23/h11H,3-10H2,1-2H3
InChIKey
QYWWCWRQBRTARN-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-[5-(2-morpholin-4-ylethyl)-1,2,4-oxadiazol-3-yl]ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

389.18115 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.18843 194.9
[M+Na]+ 412.17037 205.9
[M-H]- 388.17387 199.1
[M+NH4]+ 407.21497 198.8
[M+K]+ 428.14431 202.0
[M+H-H2O]+ 372.17841 183.4
[M+HCOO]- 434.17935 207.1
[M+CH3COO]- 448.19500 203.5
[M+Na-2H]- 410.15582 192.7
[M]+ 389.18060 200.6
[M]- 389.18170 200.6
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

patents stripe