PubChemLite - Dihexyldecyl ipdi (C44H86N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H86N2O4/c1-8-12-16-20-22-26-30-38(28-24-18-14-10-3)34-49-41(47)45-37-44(7)33-40(32-43(5,6)36-44)46-42(48)50-35-39(29-25-19-15-11-4)31-27-23-21-17-13-9-2/h38-40H,8-37H2,1-7H3,(H,45,47)(H,46,48)

InChIKey

XXRXLPISWRNWDZ-UHFFFAOYSA-N

Compound name

2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]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]+	707.66603	290.7
[M+Na]+	729.64797	299.5
[M-H]-	705.65147	283.2
[M+NH4]+	724.69257	295.4
[M+K]+	745.62191	301.2
[M+H-H2O]+	689.65601	290.5
[M+HCOO]-	751.65695	289.8
[M+CH3COO]-	765.67260	291.9
[M+Na-2H]-	727.63342	272.9
[M]+	706.65820	286.1
[M]-	706.65930	286.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.66603

290.7

[M+Na]+

729.64797

299.5

[M-H]-

705.65147

283.2

[M+NH4]+

724.69257

295.4

[M+K]+

745.62191

301.2

[M+H-H2O]+

689.65601

290.5

[M+HCOO]-

751.65695

289.8

[M+CH3COO]-

765.67260

291.9

[M+Na-2H]-

727.63342

272.9

[M]+

706.65820

286.1

[M]-

706.65930

286.1

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

Dihexyldecyl ipdi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe