PubChemLite - Schembl29654040 (C51H96O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C51H96O5/c1-4-7-10-13-16-19-22-24-25-26-28-31-34-37-40-43-46-54-47-49(48-55-50(52)44-41-38-35-32-29-21-18-15-12-9-6-3)56-51(53)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h15,18,20,23,49H,4-14,16-17,19,21-22,24-48H2,1-3H3/b18-15-,23-20-/t49-/m1/s1

InChIKey

IVPDKWXLDJLQJT-ONIRNZKQSA-N

Compound name

[(2R)-1-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-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]+	789.73305	302.5
[M+Na]+	811.71499	306.7
[M-H]-	787.71849	284.7
[M+NH4]+	806.75959	307.2
[M+K]+	827.68893	313.4
[M+H-H2O]+	771.72303	302.4
[M+HCOO]-	833.72397	302.0
[M+CH3COO]-	847.73962	301.1
[M+Na-2H]-	809.70044	281.8
[M]+	788.72522	303.1
[M]-	788.72632	303.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.73305

302.5

[M+Na]+

811.71499

306.7

[M-H]-

787.71849

284.7

[M+NH4]+

806.75959

307.2

[M+K]+

827.68893

313.4

[M+H-H2O]+

771.72303

302.4

[M+HCOO]-

833.72397

302.0

[M+CH3COO]-

847.73962

301.1

[M+Na-2H]-

809.70044

281.8

[M]+

788.72522

303.1

[M]-

788.72632

303.1

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

Schembl29654040

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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