PubChemLite - Schembl2970064 (C33H32ClN3O)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC=CC=C2C=C1)C3=C(C=C(N3)C4=CC=C(C=C4)Cl)CN5CCN(CC5)C6=CC=CC=C6OC

InChI

InChI=1S/C33H32ClN3O/c1-23-11-12-24-7-3-4-8-28(24)32(23)33-26(21-29(35-33)25-13-15-27(34)16-14-25)22-36-17-19-37(20-18-36)30-9-5-6-10-31(30)38-2/h3-16,21,35H,17-20,22H2,1-2H3

InChIKey

YGRRYJOXUDOKMJ-UHFFFAOYSA-N

Compound name

1-[[5-(4-chlorophenyl)-2-(2-methylnaphthalen-1-yl)-1H-pyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	522.23068	233.2
[M+Na]+	544.21262	240.2
[M-H]-	520.21612	243.4
[M+NH4]+	539.25722	236.8
[M+K]+	560.18656	228.8
[M+H-H2O]+	504.22066	218.1
[M+HCOO]-	566.22160	241.4
[M+CH3COO]-	580.23725	238.5
[M+Na-2H]-	542.19807	229.0
[M]+	521.22285	232.8
[M]-	521.22395	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.23068

233.2

[M+Na]+

544.21262

240.2

[M-H]-

520.21612

243.4

[M+NH4]+

539.25722

236.8

[M+K]+

560.18656

228.8

[M+H-H2O]+

504.22066

218.1

[M+HCOO]-

566.22160

241.4

[M+CH3COO]-

580.23725

238.5

[M+Na-2H]-

542.19807

229.0

[M]+

521.22285

232.8

[M]-

521.22395

232.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl2970064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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