PubChemLite - Didecyltetradecyl ipdi (C60H118N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)NCC1(CC(CC(C1)(C)C)NC(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC)C

InChI

InChI=1S/C60H118N2O4/c1-8-12-16-20-24-28-30-34-38-41-45-54(44-40-36-32-26-22-18-14-10-3)50-65-57(63)61-53-60(7)49-56(48-59(5,6)52-60)62-58(64)66-51-55(46-42-37-33-27-23-19-15-11-4)47-43-39-35-31-29-25-21-17-13-9-2/h54-56H,8-53H2,1-7H3,(H,61,63)(H,62,64)

InChIKey

SSTPOAUVESWRJG-UHFFFAOYSA-N

Compound name

2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)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]+	931.91648	338.4
[M+Na]+	953.89842	344.6
[M-H]-	929.90192	325.0
[M+NH4]+	948.94302	343.0
[M+K]+	969.87236	352.8
[M+H-H2O]+	913.90646	336.8
[M+HCOO]-	975.90740	331.6
[M+CH3COO]-	989.92305	332.6
[M+Na-2H]-	951.88387	314.7
[M]+	930.90865	334.8
[M]-	930.90975	334.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

931.91648

338.4

[M+Na]+

953.89842

344.6

[M-H]-

929.90192

325.0

[M+NH4]+

948.94302

343.0

[M+K]+

969.87236

352.8

[M+H-H2O]+

913.90646

336.8

[M+HCOO]-

975.90740

331.6

[M+CH3COO]-

989.92305

332.6

[M+Na-2H]-

951.88387

314.7

[M]+

930.90865

334.8

[M]-

930.90975

334.8

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

Didecyltetradecyl ipdi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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