CID 3061739

1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-(4-(3-(phenylthio)propyl)-1-piperazinyl)propyl)-, dihydrochloride

Structural Information

Molecular Formula
C23H32N6O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN3CCN(CC3)CCCSC4=CC=CC=C4
InChI
InChI=1S/C23H32N6O2S/c1-25-21-20(22(30)26(2)23(25)31)29(18-24-21)12-6-10-27-13-15-28(16-14-27)11-7-17-32-19-8-4-3-5-9-19/h3-5,8-9,18H,6-7,10-17H2,1-2H3
InChIKey
XFZVKWUIDLNCKJ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

456.23074 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.23802 213.5
[M+Na]+ 479.21996 222.9
[M-H]- 455.22346 216.4
[M+NH4]+ 474.26456 217.8
[M+K]+ 495.19390 213.9
[M+H-H2O]+ 439.22800 201.6
[M+HCOO]- 501.22894 221.6
[M+CH3COO]- 515.24459 220.0
[M+Na-2H]- 477.20541 209.9
[M]+ 456.23019 218.4
[M]- 456.23129 218.4
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