CID 1081554

476481-94-4

Structural Information

Molecular Formula
C21H30N6O2
SMILES
CCN(CC)CCNC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C21H30N6O2/c1-4-26(5-2)15-13-22-20-23-18-17(19(28)24-21(29)25(18)3)27(20)14-9-12-16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-15H2,1-3H3,(H,22,23)(H,24,28,29)
InChIKey
NFLALJUYZYCZPL-UHFFFAOYSA-N
Compound name
8-[2-(diethylamino)ethylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

398.243 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.25028 198.8
[M+Na]+ 421.23222 207.1
[M-H]- 397.23572 202.0
[M+NH4]+ 416.27682 207.1
[M+K]+ 437.20616 200.6
[M+H-H2O]+ 381.24026 187.4
[M+HCOO]- 443.24120 219.0
[M+CH3COO]- 457.25685 230.4
[M+Na-2H]- 419.21767 201.0
[M]+ 398.24245 204.5
[M]- 398.24355 204.5
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

No patent data available for this compound.