PubChemLite - 1,2,3-tri-(9z-heptadecenoyl)-glycerol (C54H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC

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/h22-27,51H,4-21,28-50H2,1-3H3/b25-22-,26-23-,27-24-

InChIKey

ISSGPXMQOMAFMJ-DMGKHJLRSA-N

Compound name

2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl (Z)-heptadec-9-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	309.8
[M+Na]+	865.72552	314.8
[M-H]-	841.72902	294.8
[M+NH4]+	860.77012	317.5
[M+K]+	881.69946	322.2
[M+H-H2O]+	825.73356	310.3
[M+HCOO]-	887.73450	307.6
[M+CH3COO]-	901.75015	308.4
[M+Na-2H]-	863.71097	289.3
[M]+	842.73575	311.0
[M]-	842.73685	311.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

843.74358

309.8

[M+Na]+

865.72552

314.8

[M-H]-

841.72902

294.8

[M+NH4]+

860.77012

317.5

[M+K]+

881.69946

322.2

[M+H-H2O]+

825.73356

310.3

[M+HCOO]-

887.73450

307.6

[M+CH3COO]-

901.75015

308.4

[M+Na-2H]-

863.71097

289.3

[M]+

842.73575

311.0

[M]-

842.73685

311.0

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

1,2,3-tri-(9z-heptadecenoyl)-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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