PubChemLite - Dioctyldecyl ipdi (C48H94N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC(CCCCCCCC)COC(=O)NCC1(CC(CC(C1)(C)C)NC(=O)OCC(CCCCCCCC)CCCCCCCC)C

InChI

InChI=1S/C48H94N2O4/c1-8-12-16-20-24-28-32-42(33-29-25-21-17-13-9-2)38-53-45(51)49-41-48(7)37-44(36-47(5,6)40-48)50-46(52)54-39-43(34-30-26-22-18-14-10-3)35-31-27-23-19-15-11-4/h42-44H,8-41H2,1-7H3,(H,49,51)(H,50,52)

InChIKey

UNPITQLQSYOPNI-UHFFFAOYSA-N

Compound name

2-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)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]+	763.72868	303.2
[M+Na]+	785.71062	311.3
[M-H]-	761.71412	294.2
[M+NH4]+	780.75522	307.9
[M+K]+	801.68456	314.7
[M+H-H2O]+	745.71866	302.6
[M+HCOO]-	807.71960	300.8
[M+CH3COO]-	821.73525	302.4
[M+Na-2H]-	783.69607	283.8
[M]+	762.72085	298.7
[M]-	762.72195	298.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

763.72868

303.2

[M+Na]+

785.71062

311.3

[M-H]-

761.71412

294.2

[M+NH4]+

780.75522

307.9

[M+K]+

801.68456

314.7

[M+H-H2O]+

745.71866

302.6

[M+HCOO]-

807.71960

300.8

[M+CH3COO]-

821.73525

302.4

[M+Na-2H]-

783.69607

283.8

[M]+

762.72085

298.7

[M]-

762.72195

298.7

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

Dioctyldecyl ipdi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe