CID 484643

4-[[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-5h-pyrimido[5,4-b]indol-2-yl]methyl]morpholine

Structural Information

Molecular Formula
C27H32N6O2
SMILES
CCOC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=C3NC5=CC=CC=C54)CN6CCOCC6
InChI
InChI=1S/C27H32N6O2/c1-2-35-23-10-6-5-9-22(23)32-11-13-33(14-12-32)27-26-25(20-7-3-4-8-21(20)28-26)29-24(30-27)19-31-15-17-34-18-16-31/h3-10,28H,2,11-19H2,1H3
InChIKey
ALZKZKJRHBBEJX-UHFFFAOYSA-N
Compound name
4-[[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indol-2-yl]methyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.25867 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.26595 217.4
[M+Na]+ 495.24789 221.7
[M-H]- 471.25139 221.5
[M+NH4]+ 490.29249 217.2
[M+K]+ 511.22183 213.2
[M+H-H2O]+ 455.25593 201.3
[M+HCOO]- 517.25687 221.8
[M+CH3COO]- 531.27252 220.9
[M+Na-2H]- 493.23334 215.7
[M]+ 472.25812 212.3
[M]- 472.25922 212.3
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.