CID 71692

Diniprofylline

Structural Information

Molecular Formula
C22H20N6O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(COC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4
InChI
InChI=1S/C22H20N6O6/c1-26-18-17(19(29)27(2)22(26)32)28(13-25-18)11-16(34-21(31)15-6-4-8-24-10-15)12-33-20(30)14-5-3-7-23-9-14/h3-10,13,16H,11-12H2,1-2H3
InChIKey
ZMXGPGZXYJCCHZ-UHFFFAOYSA-N
Compound name
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

106
Patents

464.14444 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.15172 206.2
[M+Na]+ 487.13366 215.5
[M-H]- 463.13716 210.8
[M+NH4]+ 482.17826 208.2
[M+K]+ 503.10760 210.5
[M+H-H2O]+ 447.14170 193.5
[M+HCOO]- 509.14264 221.0
[M+CH3COO]- 523.15829 232.8
[M+Na-2H]- 485.11911 207.3
[M]+ 464.14389 214.1
[M]- 464.14499 214.1
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