PubChemLite - 1,3-dierucin (C47H88O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C47H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45,48H,3-16,21-44H2,1-2H3/b19-17-,20-18-

InChIKey

CBTMTZFHKUDGSX-CLFAGFIQSA-N

Compound name

[3-[(Z)-docos-13-enoyl]oxy-2-hydroxypropyl] (Z)-docos-13-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]+	733.67043	288.3
[M+Na]+	755.65237	292.2
[M-H]-	731.65587	271.6
[M+NH4]+	750.69697	290.7
[M+K]+	771.62631	297.4
[M+H-H2O]+	715.66041	287.4
[M+HCOO]-	777.66135	287.7
[M+CH3COO]-	791.67700	288.4
[M+Na-2H]-	753.63782	268.4
[M]+	732.66260	287.5
[M]-	732.66370	287.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

733.67043

288.3

[M+Na]+

755.65237

292.2

[M-H]-

731.65587

271.6

[M+NH4]+

750.69697

290.7

[M+K]+

771.62631

297.4

[M+H-H2O]+

715.66041

287.4

[M+HCOO]-

777.66135

287.7

[M+CH3COO]-

791.67700

288.4

[M+Na-2H]-

753.63782

268.4

[M]+

732.66260

287.5

[M]-

732.66370

287.5

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

1,3-dierucin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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