CID 6479843

1-(1,3-benzodioxol-5-ylmethyl)-4-[[5-(4-chlorophenyl)-2-(2-methyl-1-naphthyl)-1h-pyrrol-3-yl]methyl]piperazine

Structural Information

Molecular Formula
C34H32ClN3O2
SMILES
CC1=C(C2=CC=CC=C2C=C1)C3=C(C=C(N3)C4=CC=C(C=C4)Cl)CN5CCN(CC5)CC6=CC7=C(C=C6)OCO7
InChI
InChI=1S/C34H32ClN3O2/c1-23-6-8-25-4-2-3-5-29(25)33(23)34-27(19-30(36-34)26-9-11-28(35)12-10-26)21-38-16-14-37(15-17-38)20-24-7-13-31-32(18-24)40-22-39-31/h2-13,18-19,36H,14-17,20-22H2,1H3
InChIKey
MOEIEFQIBDEVFL-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-ylmethyl)-4-[[5-(4-chlorophenyl)-2-(2-methylnaphthalen-1-yl)-1H-pyrrol-3-yl]methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.2183 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.22558 236.4
[M+Na]+ 572.20752 243.5
[M-H]- 548.21102 249.0
[M+NH4]+ 567.25212 239.0
[M+K]+ 588.18146 235.1
[M+H-H2O]+ 532.21556 223.2
[M+HCOO]- 594.21650 241.9
[M+CH3COO]- 608.23215 241.8
[M+Na-2H]- 570.19297 229.8
[M]+ 549.21775 237.4
[M]- 549.21885 237.4
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.