CID 3021723

Brn 5673703

Structural Information

Molecular Formula
C26H30N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C26H30N6O2/c1-29-24-22(25(33)30(2)26(29)34)27-21(28-24)13-14-31-15-17-32(18-16-31)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,23H,13-18H2,1-2H3,(H,27,28)
InChIKey
SZAYVNIOWLCSOR-UHFFFAOYSA-N
Compound name
8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

458.243 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.25028 216.1
[M+Na]+ 481.23222 223.4
[M-H]- 457.23572 220.6
[M+NH4]+ 476.27682 217.5
[M+K]+ 497.20616 213.5
[M+H-H2O]+ 441.24026 201.5
[M+HCOO]- 503.24120 225.7
[M+CH3COO]- 517.25685 221.4
[M+Na-2H]- 479.21767 213.9
[M]+ 458.24245 214.3
[M]- 458.24355 214.3
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

patents stripe