PubChemLite - Dioctyldodecyl ipdi (C52H102N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C52H102N2O4/c1-8-12-16-20-24-26-30-34-37-46(36-32-28-22-18-14-10-3)42-57-49(55)53-45-52(7)41-48(40-51(5,6)44-52)54-50(56)58-43-47(38-33-29-23-19-15-11-4)39-35-31-27-25-21-17-13-9-2/h46-48H,8-45H2,1-7H3,(H,53,55)(H,54,56)

InChIKey

AWOTXJMTZAPRFT-UHFFFAOYSA-N

Compound name

2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)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]+	819.79122	315.3
[M+Na]+	841.77316	322.8
[M-H]-	817.77666	304.9
[M+NH4]+	836.81776	320.0
[M+K]+	857.74710	327.8
[M+H-H2O]+	801.78120	314.4
[M+HCOO]-	863.78214	311.4
[M+CH3COO]-	877.79779	312.7
[M+Na-2H]-	839.75861	294.5
[M]+	818.78339	311.0
[M]-	818.78449	311.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

819.79122

315.3

[M+Na]+

841.77316

322.8

[M-H]-

817.77666

304.9

[M+NH4]+

836.81776

320.0

[M+K]+

857.74710

327.8

[M+H-H2O]+

801.78120

314.4

[M+HCOO]-

863.78214

311.4

[M+CH3COO]-

877.79779

312.7

[M+Na-2H]-

839.75861

294.5

[M]+

818.78339

311.0

[M]-

818.78449

311.0

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

Dioctyldodecyl ipdi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe