PubChemLite - 85008-86-2 (C32H31ClN4)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN1C2=CC=CC=C2C3C(C4=CC=CC=C41)N(N=C3C5=CC=C(C=C5)Cl)C6=CC=CC=C6

InChI

InChI=1S/C32H31ClN4/c1-35(2)21-10-22-36-28-15-8-6-13-26(28)30-31(23-17-19-24(33)20-18-23)34-37(25-11-4-3-5-12-25)32(30)27-14-7-9-16-29(27)36/h3-9,11-20,30,32H,10,21-22H2,1-2H3

InChIKey

DDUTVLQNIGPLFE-UHFFFAOYSA-N

Compound name

3-[5-(4-chlorophenyl)-3-phenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl]-N,N-dimethylpropan-1-amine

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]+	507.23100	231.1
[M+Na]+	529.21294	239.7
[M-H]-	505.21644	240.8
[M+NH4]+	524.25754	239.1
[M+K]+	545.18688	233.4
[M+H-H2O]+	489.22098	218.0
[M+HCOO]-	551.22192	241.6
[M+CH3COO]-	565.23757	237.6
[M+Na-2H]-	527.19839	230.6
[M]+	506.22317	232.3
[M]-	506.22427	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.23100

231.1

[M+Na]+

529.21294

239.7

[M-H]-

505.21644

240.8

[M+NH4]+

524.25754

239.1

[M+K]+

545.18688

233.4

[M+H-H2O]+

489.22098

218.0

[M+HCOO]-

551.22192

241.6

[M+CH3COO]-

565.23757

237.6

[M+Na-2H]-

527.19839

230.6

[M]+

506.22317

232.3

[M]-

506.22427

232.3

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

85008-86-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe