PubChemLite - Nematoil (C60H96O2)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC/C=C\CCCCCCOC(=O)CCCCC/C=C\CCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C60H96O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-62-60(61)58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,45-48H,3-4,9-10,15-16,21-22,27-28,33-44,49-59H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,47-45-,48-46-

InChIKey

MHFKTGYHYBAKEX-XTJPNONLSA-N

Compound name

[(7Z,15Z,18Z,21Z,24Z,27Z)-triaconta-7,15,18,21,24,27-hexaenyl] (7Z,15Z,18Z,21Z,24Z,27Z)-triaconta-7,15,18,21,24,27-hexaenoate

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]+	849.74828	306.5
[M+Na]+	871.73022	315.0
[M-H]-	847.73372	287.6
[M+NH4]+	866.77482	308.2
[M+K]+	887.70416	320.5
[M+H-H2O]+	831.73826	304.1
[M+HCOO]-	893.73920	315.1
[M+CH3COO]-	907.75485	309.5
[M+Na-2H]-	869.71567	286.7
[M]+	848.74045	304.4
[M]-	848.74155	304.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.74828

306.5

[M+Na]+

871.73022

315.0

[M-H]-

847.73372

287.6

[M+NH4]+

866.77482

308.2

[M+K]+

887.70416

320.5

[M+H-H2O]+

831.73826

304.1

[M+HCOO]-

893.73920

315.1

[M+CH3COO]-

907.75485

309.5

[M+Na-2H]-

869.71567

286.7

[M]+

848.74045

304.4

[M]-

848.74155

304.4

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

Nematoil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe