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]+ 455.240126 212.0
[M+Na]+ 477.222068 219.6
[M-H]- 453.225574 215.2
[M+NH4]+ 472.266673 214.8
[M+K]+ 493.196008 213.3
[M+H-H2O]+ 437.230110 199.0
[M+HCOO]- 499.231051 222.8
[M+CH3COO]- 513.246701 234.0
[M+Na-2H]- 475.207516 209.1
[M]+ 454.23230142 215.3
[M]- 454.23339858 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.