PubChemLite - 115365-43-0 (C54H104O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCC=CCCCCCCCC)CCCCCCC=CCCCCCCCC

InChI

InChI=1S/C54H104O2/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53(49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)52-56-54(55)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h25,27-28,31,53H,4-24,26,29-30,32-52H2,1-3H3

InChIKey

UMXQQDQSXLCIOV-UHFFFAOYSA-N

Compound name

2-hexadec-7-enylicos-11-enyl octadecanoate

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]+	785.81093	307.6
[M+Na]+	807.79287	311.6
[M-H]-	783.79637	284.3
[M+NH4]+	802.83747	307.9
[M+K]+	823.76681	319.8
[M+H-H2O]+	767.80091	305.9
[M+HCOO]-	829.80185	307.5
[M+CH3COO]-	843.81750	305.3
[M+Na-2H]-	805.77832	285.6
[M]+	784.80310	307.5
[M]-	784.80420	307.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.81093

307.6

[M+Na]+

807.79287

311.6

[M-H]-

783.79637

284.3

[M+NH4]+

802.83747

307.9

[M+K]+

823.76681

319.8

[M+H-H2O]+

767.80091

305.9

[M+HCOO]-

829.80185

307.5

[M+CH3COO]-

843.81750

305.3

[M+Na-2H]-

805.77832

285.6

[M]+

784.80310

307.5

[M]-

784.80420

307.5

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

115365-43-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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