PubChemLite - Dtxsid6074966 (C27H44N4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(=O)N(CC1)C(=O)NC2CCC(CC2)CC3CCC(CC3)NC(=O)N4CCCCCC4=O

InChI

InChI=1S/C27H44N4O4/c32-24-7-3-1-5-17-30(24)26(34)28-22-13-9-20(10-14-22)19-21-11-15-23(16-12-21)29-27(35)31-18-6-2-4-8-25(31)33/h20-23H,1-19H2,(H,28,34)(H,29,35)

InChIKey

PBNLUXBQGFTHPR-UHFFFAOYSA-N

Compound name

2-oxo-N-[4-[[4-[(2-oxoazepane-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]azepane-1-carboxamide

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]+	489.34352	222.2
[M+Na]+	511.32546	218.5
[M-H]-	487.32896	229.4
[M+NH4]+	506.37006	224.3
[M+K]+	527.29940	220.3
[M+H-H2O]+	471.33350	210.8
[M+HCOO]-	533.33444	226.6
[M+CH3COO]-	547.35009	240.9
[M+Na-2H]-	509.31091	213.6
[M]+	488.33569	204.9
[M]-	488.33679	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.34352

222.2

[M+Na]+

511.32546

218.5

[M-H]-

487.32896

229.4

[M+NH4]+

506.37006

224.3

[M+K]+

527.29940

220.3

[M+H-H2O]+

471.33350

210.8

[M+HCOO]-

533.33444

226.6

[M+CH3COO]-

547.35009

240.9

[M+Na-2H]-

509.31091

213.6

[M]+

488.33569

204.9

[M]-

488.33679

204.9

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

Dtxsid6074966

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe