PubChemLite - 1094209-16-1 (C54H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,51H,4-18,25-50H2,1-3H3/b22-19-,23-20-,24-21-

InChIKey

DIGREBPJOKUGDR-BUTYCLJRSA-N

Compound name

2,3-bis[[(Z)-heptadec-10-enoyl]oxy]propyl (Z)-heptadec-10-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]+	843.74358	315.0
[M+Na]+	865.72552	315.1
[M+NH4]+	860.77012	317.2
[M+K]+	881.69946	318.4
[M-H]-	841.72902	298.8
[M+Na-2H]-	863.71097	309.9
[M]+	842.73575	311.7
[M]-	842.73685	311.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

843.74358

315.0

[M+Na]+

865.72552

315.1

[M+NH4]+

860.77012

317.2

[M+K]+

881.69946

318.4

[M-H]-

841.72902

298.8

[M+Na-2H]-

863.71097

309.9

[M]+

842.73575

311.7

[M]-

842.73685

311.7

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

1094209-16-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe