PubChemLite - Schembl29670567 (C56H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-35-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-34-23-20-17-14-11-8-5-2/h24-25,53H,4-23,26-52H2,1-3H3/b25-24-/t53-/m0/s1

InChIKey

MMHKUHGQERUUKO-VYMJCRDDSA-N

Compound name

[(2S)-2-pentadecanoyloxy-3-tetradecanoyloxypropyl] (Z)-tetracos-15-enoate

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]+	875.80623	320.0
[M+Na]+	897.78817	323.4
[M-H]-	873.79167	302.6
[M+NH4]+	892.83277	327.1
[M+K]+	913.76211	332.6
[M+H-H2O]+	857.79621	320.2
[M+HCOO]-	919.79715	315.3
[M+CH3COO]-	933.81280	315.4
[M+Na-2H]-	895.77362	297.7
[M]+	874.79840	321.8
[M]-	874.79950	321.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.80623

320.0

[M+Na]+

897.78817

323.4

[M-H]-

873.79167

302.6

[M+NH4]+

892.83277

327.1

[M+K]+

913.76211

332.6

[M+H-H2O]+

857.79621

320.2

[M+HCOO]-

919.79715

315.3

[M+CH3COO]-

933.81280

315.4

[M+Na-2H]-

895.77362

297.7

[M]+

874.79840

321.8

[M]-

874.79950

321.8

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

Schembl29670567

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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