PubChemLite - Tracylglycerol(20:0/14:1/18:0) (C55H106O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C55H106O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-36-39-42-45-48-54(56)59-52-53(60-55(57)49-46-43-40-37-33-21-18-15-12-9-6-3)51-58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h15,18,53H,4-14,16-17,19-52H2,1-3H3/b18-15-/t53-/m1/s1

InChIKey

SMLGQVBONIQUDE-CYEBCEKSSA-N

Compound name

[(2R)-3-octadecoxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] icosanoate

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]+	847.81128	317.0
[M+Na]+	869.79322	320.0
[M-H]-	845.79672	296.9
[M+NH4]+	864.83782	321.4
[M+K]+	885.76716	328.8
[M+H-H2O]+	829.80126	316.4
[M+HCOO]-	891.80220	314.3
[M+CH3COO]-	905.81785	312.2
[M+Na-2H]-	867.77867	294.3
[M]+	846.80345	318.1
[M]-	846.80455	318.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.81128

317.0

[M+Na]+

869.79322

320.0

[M-H]-

845.79672

296.9

[M+NH4]+

864.83782

321.4

[M+K]+

885.76716

328.8

[M+H-H2O]+

829.80126

316.4

[M+HCOO]-

891.80220

314.3

[M+CH3COO]-

905.81785

312.2

[M+Na-2H]-

867.77867

294.3

[M]+

846.80345

318.1

[M]-

846.80455

318.1

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

Tracylglycerol(20:0/14:1/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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