4-piperidinemethanol, 1-(2-((2,6-dimethyl-3-nitro-4-pyridinyl)amino)ethyl)-alpha,alpha-diphenyl-, dihydrochloride (C27H32N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=N1)C)[N+](=O)[O-])NCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

InChI

InChI=1S/C27H32N4O3/c1-20-19-25(26(31(33)34)21(2)29-20)28-15-18-30-16-13-24(14-17-30)27(32,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,19,24,32H,13-18H2,1-2H3,(H,28,29)

InChIKey

VDEGQNSWWNQCDX-UHFFFAOYSA-N

Compound name

[1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-yl]-diphenylmethanol

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]+	461.254716	211.9
[M+Na]+	483.236658	211.9
[M-H]-	459.240164	218.9
[M+NH4]+	478.281263	214.2
[M+K]+	499.210598	201.2
[M+H-H2O]+	443.244700	203.2
[M+HCOO]-	505.245641	225.9
[M+CH3COO]-	519.261291	230.2
[M+Na-2H]-	481.222106	215.9
[M]+	460.24689142	205.0
[M]-	460.24798858	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.254716

211.9

[M+Na]+

483.236658

211.9

[M-H]-

459.240164

218.9

[M+NH4]+

478.281263

214.2

[M+K]+

499.210598

201.2

[M+H-H2O]+

443.244700

203.2

[M+HCOO]-

505.245641

225.9

[M+CH3COO]-

519.261291

230.2

[M+Na-2H]-

481.222106

215.9

[M]+

460.24689142

205.0

[M]-

460.24798858

205.0

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

4-piperidinemethanol, 1-(2-((2,6-dimethyl-3-nitro-4-pyridinyl)amino)ethyl)-alpha,alpha-diphenyl-, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe