PubChemLite - 1,4-benzenedimethanamine, n,n,n',n'-tetrakis[(1,2-dihydro-3-pyridinyl)methyl]-, zinc salt (1:2) (C32H40N6)

Structural Information

Molecular Formula

SMILES

C1C(=CC=CN1)CN(CC2=CC=CNC2)CC3=CC=C(C=C3)CN(CC4=CC=CNC4)CC5=CC=CNC5

InChI

InChI=1S/C32H40N6/c1-5-29(17-33-13-1)23-37(24-30-6-2-14-34-18-30)21-27-9-11-28(12-10-27)22-38(25-31-7-3-15-35-19-31)26-32-8-4-16-36-20-32/h1-16,33-36H,17-26H2

InChIKey

QZRUEDWANDYHJN-UHFFFAOYSA-N

Compound name

N-[[4-[[bis(1,2-dihydropyridin-3-ylmethyl)amino]methyl]phenyl]methyl]-1-(1,2-dihydropyridin-3-yl)-N-(1,2-dihydropyridin-3-ylmethyl)methanamine

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]+	509.33873	216.5
[M+Na]+	531.32067	212.1
[M-H]-	507.32417	220.1
[M+NH4]+	526.36527	212.5
[M+K]+	547.29461	201.8
[M+H-H2O]+	491.32871	200.6
[M+HCOO]-	553.32965	224.1
[M+CH3COO]-	567.34530	217.2
[M+Na-2H]-	529.30612	218.1
[M]+	508.33090	204.1
[M]-	508.33200	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.33873

216.5

[M+Na]+

531.32067

212.1

[M-H]-

507.32417

220.1

[M+NH4]+

526.36527

212.5

[M+K]+

547.29461

201.8

[M+H-H2O]+

491.32871

200.6

[M+HCOO]-

553.32965

224.1

[M+CH3COO]-

567.34530

217.2

[M+Na-2H]-

529.30612

218.1

[M]+

508.33090

204.1

[M]-

508.33200

204.1

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

1,4-benzenedimethanamine, n,n,n',n'-tetrakis[(1,2-dihydro-3-pyridinyl)methyl]-, zinc salt (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe