PubChemLite - Nte-122 (C38H58N6O2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)NC(=O)N(CC2CCC(CC2)CN(C3CCCCC3)C(=O)NC4=CC=C(C=C4)N(C)C)C5CCCCC5

InChI

InChI=1S/C38H58N6O2/c1-41(2)33-23-19-31(20-24-33)39-37(45)43(35-11-7-5-8-12-35)27-29-15-17-30(18-16-29)28-44(36-13-9-6-10-14-36)38(46)40-32-21-25-34(26-22-32)42(3)4/h19-26,29-30,35-36H,5-18,27-28H2,1-4H3,(H,39,45)(H,40,46)

InChIKey

SIHFCVXQGXGQQO-UHFFFAOYSA-N

Compound name

1-cyclohexyl-1-[[4-[[cyclohexyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea

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]+	631.46938	247.7
[M+Na]+	653.45132	236.2
[M-H]-	629.45482	261.2
[M+NH4]+	648.49592	246.6
[M+K]+	669.42526	236.3
[M+H-H2O]+	613.45936	232.8
[M+HCOO]-	675.46030	260.9
[M+CH3COO]-	689.47595	290.8
[M+Na-2H]-	651.43677	240.0
[M]+	630.46155	236.4
[M]-	630.46265	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.46938

247.7

[M+Na]+

653.45132

236.2

[M-H]-

629.45482

261.2

[M+NH4]+

648.49592

246.6

[M+K]+

669.42526

236.3

[M+H-H2O]+

613.45936

232.8

[M+HCOO]-

675.46030

260.9

[M+CH3COO]-

689.47595

290.8

[M+Na-2H]-

651.43677

240.0

[M]+

630.46155

236.4

[M]-

630.46265

236.4

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

Nte-122

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe