CID 472081

4-[[2-(4-chlorophenyl)-1-hexyl-5-methyl-4-(morpholinomethyl)pyrrol-3-yl]methyl]morpholine

Structural Information

Molecular Formula
C27H40ClN3O2
SMILES
CCCCCCN1C(=C(C(=C1C2=CC=C(C=C2)Cl)CN3CCOCC3)CN4CCOCC4)C
InChI
InChI=1S/C27H40ClN3O2/c1-3-4-5-6-11-31-22(2)25(20-29-12-16-32-17-13-29)26(21-30-14-18-33-19-15-30)27(31)23-7-9-24(28)10-8-23/h7-10H,3-6,11-21H2,1-2H3
InChIKey
JPKFRWPXZJQAPE-UHFFFAOYSA-N
Compound name
4-[[2-(4-chlorophenyl)-1-hexyl-5-methyl-4-(morpholin-4-ylmethyl)pyrrol-3-yl]methyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.2809 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.28818 225.1
[M+Na]+ 496.27012 227.5
[M-H]- 472.27362 232.2
[M+NH4]+ 491.31472 228.1
[M+K]+ 512.24406 221.8
[M+H-H2O]+ 456.27816 211.8
[M+HCOO]- 518.27910 229.1
[M+CH3COO]- 532.29475 229.8
[M+Na-2H]- 494.25557 217.8
[M]+ 473.28035 224.7
[M]- 473.28145 224.7
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.