CID 3011387

4-{[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl}piperazinyl-2-furyl ketone

Structural Information

Molecular Formula
C53H48Cl4N6O3
SMILES
CC1=C(C=C(N1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)CC4=COC(=C4N5CCNCC5)C(=O)C6=C(C(=CO6)CC7=C(N(C(=C7)C8=CC=C(C=C8)Cl)C9=CC=C(C=C9)Cl)C)N1CCNCC1
InChI
InChI=1S/C53H48Cl4N6O3/c1-33-37(29-47(35-3-7-41(54)8-4-35)62(33)45-15-11-43(56)12-16-45)27-39-31-65-52(49(39)60-23-19-58-20-24-60)51(64)53-50(61-25-21-59-22-26-61)40(32-66-53)28-38-30-48(36-5-9-42(55)10-6-36)63(34(38)2)46-17-13-44(57)14-18-46/h3-18,29-32,58-59H,19-28H2,1-2H3
InChIKey
QGZKCOAXSGYZPQ-UHFFFAOYSA-N
Compound name
bis[4-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-3-piperazin-1-ylfuran-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

956.2542 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.26148 281.9
[M+Na]+ 979.24342 284.5
[M-H]- 955.24692 298.2
[M+NH4]+ 974.28802 268.3
[M+K]+ 995.21736 280.0
[M+H-H2O]+ 939.25146 265.1
[M+HCOO]- 1001.2524 268.3
[M+CH3COO]- 1015.2681 279.9
[M+Na-2H]- 977.22887 258.8
[M]+ 956.25365 285.1
[M]- 956.25475 285.1
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.