PubChemLite - Carbamic acid, (2-(hexyloxy)phenyl)-, 2-((4-methyl-1-piperazinyl)methyl)cyclohexyl ester, dihydrochloride, monohydrate, trans- (C25H41N3O3)

Structural Information

Molecular Formula

SMILES

CCCCCCOC1=CC=CC=C1NC(=O)O[C@@H]2CCCC[C@H]2CN3CCN(CC3)C

InChI

InChI=1S/C25H41N3O3/c1-3-4-5-10-19-30-24-14-9-7-12-22(24)26-25(29)31-23-13-8-6-11-21(23)20-28-17-15-27(2)16-18-28/h7,9,12,14,21,23H,3-6,8,10-11,13,15-20H2,1-2H3,(H,26,29)/t21-,23+/m0/s1

InChIKey

FDXPAGZRWFMKLZ-JTHBVZDNSA-N

Compound name

[(1R,2S)-2-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] N-(2-hexoxyphenyl)carbamate

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]+	432.32208	210.8
[M+Na]+	454.30402	209.2
[M-H]-	430.30752	214.4
[M+NH4]+	449.34862	216.4
[M+K]+	470.27796	204.8
[M+H-H2O]+	414.31206	198.3
[M+HCOO]-	476.31300	222.1
[M+CH3COO]-	490.32865	231.5
[M+Na-2H]-	452.28947	206.9
[M]+	431.31425	206.5
[M]-	431.31535	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.32208

210.8

[M+Na]+

454.30402

209.2

[M-H]-

430.30752

214.4

[M+NH4]+

449.34862

216.4

[M+K]+

470.27796

204.8

[M+H-H2O]+

414.31206

198.3

[M+HCOO]-

476.31300

222.1

[M+CH3COO]-

490.32865

231.5

[M+Na-2H]-

452.28947

206.9

[M]+

431.31425

206.5

[M]-

431.31535

206.5

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

Carbamic acid, (2-(hexyloxy)phenyl)-, 2-((4-methyl-1-piperazinyl)methyl)cyclohexyl ester, dihydrochloride, monohydrate, trans-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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