CID 209538

19977-14-1

Structural Information

Molecular Formula
C24H30N6O6
SMILES
CCOC(=O)N1CCN(CC1)CC(CN2C=NC3=C2C(=O)N(C(=O)N3C)C)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H30N6O6/c1-4-35-24(34)29-12-10-28(11-13-29)14-18(36-22(32)17-8-6-5-7-9-17)15-30-16-25-20-19(30)21(31)27(3)23(33)26(20)2/h5-9,16,18H,4,10-15H2,1-3H3
InChIKey
SBCDETAPNIEMGJ-UHFFFAOYSA-N
Compound name
ethyl 4-[2-benzoyloxy-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.2227 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.22998 218.0
[M+Na]+ 521.21192 224.4
[M-H]- 497.21542 221.3
[M+NH4]+ 516.25652 218.7
[M+K]+ 537.18586 219.7
[M+H-H2O]+ 481.21996 205.2
[M+HCOO]- 543.22090 228.0
[M+CH3COO]- 557.23655 240.2
[M+Na-2H]- 519.19737 214.4
[M]+ 498.22215 222.9
[M]- 498.22325 222.9
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.