CID 213316

(benzhydryl-4 piperazinyl-1)-6 purine bismethanesulfonate

Structural Information

Molecular Formula
C22H22N6
SMILES
C1CN(CCN1C2=NC=NC3=C2NC=N3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C22H22N6/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)27-11-13-28(14-12-27)22-19-21(24-15-23-19)25-16-26-22/h1-10,15-16,20H,11-14H2,(H,23,24,25,26)
InChIKey
AJJJNTQUKUISRD-UHFFFAOYSA-N
Compound name
6-(4-benzhydrylpiperazin-1-yl)-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

370.19058 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.19786 188.5
[M+Na]+ 393.17980 194.2
[M-H]- 369.18330 192.0
[M+NH4]+ 388.22440 192.8
[M+K]+ 409.15374 184.7
[M+H-H2O]+ 353.18784 173.9
[M+HCOO]- 415.18878 199.1
[M+CH3COO]- 429.20443 194.7
[M+Na-2H]- 391.16525 191.7
[M]+ 370.19003 182.7
[M]- 370.19113 182.7
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