CID 209533

19977-07-2

Structural Information

Molecular Formula
C28H31ClN6O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC4=CC(=CC=C4)Cl)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C28H31ClN6O4/c1-31-25-24(26(36)32(2)28(31)38)35(19-30-25)18-23(39-27(37)21-8-4-3-5-9-21)17-34-13-11-33(12-14-34)16-20-7-6-10-22(29)15-20/h3-10,15,19,23H,11-14,16-18H2,1-2H3
InChIKey
GXIDBXDJKNRNOI-UHFFFAOYSA-N
Compound name
[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.20953 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.21681 230.1
[M+Na]+ 573.19875 246.2
[M+NH4]+ 568.24335 233.3
[M+K]+ 589.17269 240.6
[M-H]- 549.20225 234.0
[M+Na-2H]- 571.18420 236.8
[M]+ 550.20898 233.6
[M]- 550.21008 233.6
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.