CID 978612

3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylpropyl)-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C20H26N6O2
SMILES
CN1CCN(CC1)C2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)NC(=O)N3C
InChI
InChI=1S/C20H26N6O2/c1-23-11-13-25(14-12-23)19-21-17-16(18(27)22-20(28)24(17)2)26(19)10-6-9-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3,(H,22,27,28)
InChIKey
LRWILLAGMAMTBU-UHFFFAOYSA-N
Compound name
3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.21173 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.219006 197.8
[M+Na]+ 405.200948 207.4
[M-H]- 381.204454 199.8
[M+NH4]+ 400.245553 203.4
[M+K]+ 421.174888 198.7
[M+H-H2O]+ 365.208990 185.1
[M+HCOO]- 427.209931 209.6
[M+CH3COO]- 441.225581 205.1
[M+Na-2H]- 403.186396 197.4
[M]+ 382.21118142 197.6
[M]- 382.21227858 197.6
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

No patent data available for this compound.