PubChemLite - (1r,2r)-n,n'-dihydroxy-n,n'-bis(bis(3,5-dimethylphenyl)acetyl)-1,2-cyclohexanediamine (C42H50N2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)C(C2=CC(=CC(=C2)C)C)C(=O)N(C3CCCCC3N(C(=O)C(C4=CC(=CC(=C4)C)C)C5=CC(=CC(=C5)C)C)O)O)C

InChI

InChI=1S/C42H50N2O4/c1-25-13-26(2)18-33(17-25)39(34-19-27(3)14-28(4)20-34)41(45)43(47)37-11-9-10-12-38(37)44(48)42(46)40(35-21-29(5)15-30(6)22-35)36-23-31(7)16-32(8)24-36/h13-24,37-40,47-48H,9-12H2,1-8H3

InChIKey

UXJIDQVUTGVBNI-UHFFFAOYSA-N

Compound name

N-[2-[[2,2-bis(3,5-dimethylphenyl)acetyl]-hydroxyamino]cyclohexyl]-2,2-bis(3,5-dimethylphenyl)-N-hydroxyacetamide

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]+	647.38438	261.4
[M+Na]+	669.36632	259.7
[M-H]-	645.36982	274.5
[M+NH4]+	664.41092	259.8
[M+K]+	685.34026	257.2
[M+H-H2O]+	629.37436	247.9
[M+HCOO]-	691.37530	271.7
[M+CH3COO]-	705.39095	284.6
[M+Na-2H]-	667.35177	248.2
[M]+	646.37655	260.0
[M]-	646.37765	260.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.38438

261.4

[M+Na]+

669.36632

259.7

[M-H]-

645.36982

274.5

[M+NH4]+

664.41092

259.8

[M+K]+

685.34026

257.2

[M+H-H2O]+

629.37436

247.9

[M+HCOO]-

691.37530

271.7

[M+CH3COO]-

705.39095

284.6

[M+Na-2H]-

667.35177

248.2

[M]+

646.37655

260.0

[M]-

646.37765

260.0

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

(1r,2r)-n,n'-dihydroxy-n,n'-bis(bis(3,5-dimethylphenyl)acetyl)-1,2-cyclohexanediamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe