CID 216466

Tonapofylline

Structural Information

Molecular Formula
C22H32N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CCC(CC3)(CC4)CCC(=O)O
InChI
InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)
InChIKey
ZWTVVWUOTJRXKM-UHFFFAOYSA-N
Compound name
3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

460
Patents

416.24237 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.24965 199.6
[M+Na]+ 439.23159 205.6
[M-H]- 415.23509 192.9
[M+NH4]+ 434.27619 214.2
[M+K]+ 455.20553 199.6
[M+H-H2O]+ 399.23963 190.1
[M+HCOO]- 461.24057 202.1
[M+CH3COO]- 475.25622 204.8
[M+Na-2H]- 437.21704 205.0
[M]+ 416.24182 205.1
[M]- 416.24292 205.1
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

patents stripe