PubChemLite - Carbamic acid, ((5-(((hexahydro-2-oxo-1h-azepin-1-yl)carbonyl)amino)-1,3,3-trimethylcyclohexyl)methyl)-, oxydi-2,1-ethanediyl ester (C40H68N6O9)

Structural Information

Molecular Formula

SMILES

CC1(CC(CC(C1)(C)CNC(=O)OCCOCCOC(=O)NCC2(CC(CC(C2)(C)C)NC(=O)N3CCCCCC3=O)C)NC(=O)N4CCCCCC4=O)C

InChI

InChI=1S/C40H68N6O9/c1-37(2)21-29(43-33(49)45-15-11-7-9-13-31(45)47)23-39(5,25-37)27-41-35(51)54-19-17-53-18-20-55-36(52)42-28-40(6)24-30(22-38(3,4)26-40)44-34(50)46-16-12-8-10-14-32(46)48/h29-30H,7-28H2,1-6H3,(H,41,51)(H,42,52)(H,43,49)(H,44,50)

InChIKey

GPFOTLHGBUNXBI-UHFFFAOYSA-N

Compound name

2-[2-[[1,3,3-trimethyl-5-[(2-oxoazepane-1-carbonyl)amino]cyclohexyl]methylcarbamoyloxy]ethoxy]ethyl N-[[1,3,3-trimethyl-5-[(2-oxoazepane-1-carbonyl)amino]cyclohexyl]methyl]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]+	777.51204	268.2
[M+Na]+	799.49398	263.3
[M-H]-	775.49748	274.1
[M+NH4]+	794.53858	267.1
[M+K]+	815.46792	269.8
[M+H-H2O]+	759.50202	256.4
[M+HCOO]-	821.50296	270.0
[M+CH3COO]-	835.51861	285.2
[M+Na-2H]-	797.47943	267.1
[M]+	776.50421	259.4
[M]-	776.50531	259.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.51204

268.2

[M+Na]+

799.49398

263.3

[M-H]-

775.49748

274.1

[M+NH4]+

794.53858

267.1

[M+K]+

815.46792

269.8

[M+H-H2O]+

759.50202

256.4

[M+HCOO]-

821.50296

270.0

[M+CH3COO]-

835.51861

285.2

[M+Na-2H]-

797.47943

267.1

[M]+

776.50421

259.4

[M]-

776.50531

259.4

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

Carbamic acid, ((5-(((hexahydro-2-oxo-1h-azepin-1-yl)carbonyl)amino)-1,3,3-trimethylcyclohexyl)methyl)-, oxydi-2,1-ethanediyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe