PubChemLite - Chebi:184571 (C60H116O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C60H116O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-39-42-45-48-51-54-60(62)65-57-58(56-64-59(61)53-50-47-44-41-38-24-21-18-15-12-9-6-3)63-55-52-49-46-43-40-37-35-28-26-23-20-17-14-11-8-5-2/h25,27,58H,4-24,26,28-57H2,1-3H3/b27-25-/t58-/m0/s1

InChIKey

VPNHVEJCHXYNGU-YLFQOLFFSA-N

Compound name

[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (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]+	917.88954	331.8
[M+Na]+	939.87148	333.9
[M-H]-	915.87498	309.9
[M+NH4]+	934.91608	336.2
[M+K]+	955.84542	344.8
[M+H-H2O]+	899.87952	330.8
[M+HCOO]-	961.88046	327.3
[M+CH3COO]-	975.89611	324.4
[M+Na-2H]-	937.85693	307.3
[M]+	916.88171	333.4
[M]-	916.88281	333.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

917.88954

331.8

[M+Na]+

939.87148

333.9

[M-H]-

915.87498

309.9

[M+NH4]+

934.91608

336.2

[M+K]+

955.84542

344.8

[M+H-H2O]+

899.87952

330.8

[M+HCOO]-

961.88046

327.3

[M+CH3COO]-

975.89611

324.4

[M+Na-2H]-

937.85693

307.3

[M]+

916.88171

333.4

[M]-

916.88281

333.4

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

Chebi:184571

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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