CID 209539

19977-15-2

Structural Information

Molecular Formula
C23H30N6O4
SMILES
CC(=O)OC(CN1CCN(CC1)CC2=CC=CC=C2)CN3C=NC4=C3C(=O)N(C(=O)N4C)C
InChI
InChI=1S/C23H30N6O4/c1-17(30)33-19(14-28-11-9-27(10-12-28)13-18-7-5-4-6-8-18)15-29-16-24-21-20(29)22(31)26(3)23(32)25(21)2/h4-8,16,19H,9-15H2,1-3H3
InChIKey
YCKLTJXYMIFEAV-UHFFFAOYSA-N
Compound name
[1-(4-benzylpiperazin-1-yl)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.23285 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.24013 212.0
[M+Na]+ 477.22207 219.6
[M-H]- 453.22557 215.2
[M+NH4]+ 472.26667 214.8
[M+K]+ 493.19601 213.3
[M+H-H2O]+ 437.23011 199.0
[M+HCOO]- 499.23105 222.8
[M+CH3COO]- 513.24670 234.0
[M+Na-2H]- 475.20752 209.1
[M]+ 454.23230 215.3
[M]- 454.23340 215.3
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

No patent data available for this compound.