PubChemLite - Einecs 273-480-4 (C42H68N6O9)

Structural Information

Molecular Formula

SMILES

CCC(COC(=O)NCC1(CC(CC(C1)(C)C)N=C=O)C)(COC(=O)NCC2(CC(CC(C2)(C)C)N=C=O)C)COC(=O)NCC3(CC(CC(C3)(C)C)N=C=O)C

InChI

InChI=1S/C42H68N6O9/c1-11-42(24-55-33(52)43-21-39(8)15-30(46-27-49)12-36(2,3)18-39,25-56-34(53)44-22-40(9)16-31(47-28-50)13-37(4,5)19-40)26-57-35(54)45-23-41(10)17-32(48-29-51)14-38(6,7)20-41/h30-32H,11-26H2,1-10H3,(H,43,52)(H,44,53)(H,45,54)

InChIKey

DDLUIVHBBMLRPG-UHFFFAOYSA-N

Compound name

2,2-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methylcarbamoyloxymethyl]butyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)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]+	801.51204	250.2
[M+Na]+	823.49398	253.9
[M-H]-	799.49748	250.2
[M+NH4]+	818.53858	298.4
[M+K]+	839.46792	238.7
[M+H-H2O]+	783.50202	233.0
[M+HCOO]-	845.50296	297.2
[M+CH3COO]-	859.51861	311.7
[M+Na-2H]-	821.47943	284.9
[M]+	800.50421	266.4
[M]-	800.50531	266.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.51204

250.2

[M+Na]+

823.49398

253.9

[M-H]-

799.49748

250.2

[M+NH4]+

818.53858

298.4

[M+K]+

839.46792

238.7

[M+H-H2O]+

783.50202

233.0

[M+HCOO]-

845.50296

297.2

[M+CH3COO]-

859.51861

311.7

[M+Na-2H]-

821.47943

284.9

[M]+

800.50421

266.4

[M]-

800.50531

266.4

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

Einecs 273-480-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe