PubChemLite - 2,6-bis(phch2set(4-mepip))pyridine (C33H45N5S2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CCSCC2=CC=C(C=C2)C3=NC(=CC=C3)C4=CC=C(C=C4)CSCCN5CCN(CC5)C

InChI

InChI=1S/C33H45N5S2/c1-35-14-18-37(19-15-35)22-24-39-26-28-6-10-30(11-7-28)32-4-3-5-33(34-32)31-12-8-29(9-13-31)27-40-25-23-38-20-16-36(2)17-21-38/h3-13H,14-27H2,1-2H3

InChIKey

RRNJUPWYWPYOAG-UHFFFAOYSA-N

Compound name

1-methyl-4-[2-[[4-[6-[4-[2-(4-methylpiperazin-1-yl)ethylsulfanylmethyl]phenyl]pyridin-2-yl]phenyl]methylsulfanyl]ethyl]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]+	576.31893	233.5
[M+Na]+	598.30087	235.2
[M-H]-	574.30437	238.1
[M+NH4]+	593.34547	230.5
[M+K]+	614.27481	223.4
[M+H-H2O]+	558.30891	219.1
[M+HCOO]-	620.30985	231.1
[M+CH3COO]-	634.32550	234.8
[M+Na-2H]-	596.28632	227.1
[M]+	575.31110	229.4
[M]-	575.31220	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.31893

233.5

[M+Na]+

598.30087

235.2

[M-H]-

574.30437

238.1

[M+NH4]+

593.34547

230.5

[M+K]+

614.27481

223.4

[M+H-H2O]+

558.30891

219.1

[M+HCOO]-

620.30985

231.1

[M+CH3COO]-

634.32550

234.8

[M+Na-2H]-

596.28632

227.1

[M]+

575.31110

229.4

[M]-

575.31220

229.4

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

2,6-bis(phch2set(4-mepip))pyridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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