PubChemLite - Benzenemethanamine, n-((((3-(((((bis(phenylmethyl)amino)oxy)carbonyl)amino)methyl)-3,5,5-trimethylcyclohexyl)amino)carbonyl)oxy)-n-(phenylmethyl)- (C40H48N4O4)

Structural Information

Molecular Formula

SMILES

CC1(CC(CC(C1)(C)CNC(=O)ON(CC2=CC=CC=C2)CC3=CC=CC=C3)NC(=O)ON(CC4=CC=CC=C4)CC5=CC=CC=C5)C

InChI

InChI=1S/C40H48N4O4/c1-39(2)24-36(42-38(46)48-44(28-34-20-12-6-13-21-34)29-35-22-14-7-15-23-35)25-40(3,30-39)31-41-37(45)47-43(26-32-16-8-4-9-17-32)27-33-18-10-5-11-19-33/h4-23,36H,24-31H2,1-3H3,(H,41,45)(H,42,46)

InChIKey

WEUNZGSETDWKHM-UHFFFAOYSA-N

Compound name

(dibenzylamino) N-[3-[[(dibenzylamino)oxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]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]+	649.37483	257.7
[M+Na]+	671.35677	253.2
[M-H]-	647.36027	271.1
[M+NH4]+	666.40137	259.1
[M+K]+	687.33071	251.3
[M+H-H2O]+	631.36481	242.0
[M+HCOO]-	693.36575	275.7
[M+CH3COO]-	707.38140	279.4
[M+Na-2H]-	669.34222	256.9
[M]+	648.36700	256.4
[M]-	648.36810	256.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.37483

257.7

[M+Na]+

671.35677

253.2

[M-H]-

647.36027

271.1

[M+NH4]+

666.40137

259.1

[M+K]+

687.33071

251.3

[M+H-H2O]+

631.36481

242.0

[M+HCOO]-

693.36575

275.7

[M+CH3COO]-

707.38140

279.4

[M+Na-2H]-

669.34222

256.9

[M]+

648.36700

256.4

[M]-

648.36810

256.4

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

Benzenemethanamine, n-((((3-(((((bis(phenylmethyl)amino)oxy)carbonyl)amino)methyl)-3,5,5-trimethylcyclohexyl)amino)carbonyl)oxy)-n-(phenylmethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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