PubChemLite - 5337-42-8 (C54H105BO3)

Structural Information

Molecular Formula

SMILES

B(OCCCCCCCC/C=C\CCCCCCCC)(OCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C54H105BO3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-55(57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-54H2,1-3H3/b28-25-,29-26-,30-27-

InChIKey

VNESIAMKWIPJSA-IUPFWZBJSA-N

Compound name

tris[(Z)-octadec-9-enyl] borate

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]+	813.82298	312.9
[M+Na]+	835.80492	315.8
[M-H]-	811.80842	288.3
[M+NH4]+	830.84952	312.3
[M+K]+	851.77886	323.7
[M+H-H2O]+	795.81296	310.7
[M+HCOO]-	857.81390	314.9
[M+CH3COO]-	871.82955	308.1
[M+Na-2H]-	833.79037	289.6
[M]+	812.81515	312.8
[M]-	812.81625	312.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

813.82298

312.9

[M+Na]+

835.80492

315.8

[M-H]-

811.80842

288.3

[M+NH4]+

830.84952

312.3

[M+K]+

851.77886

323.7

[M+H-H2O]+

795.81296

310.7

[M+HCOO]-

857.81390

314.9

[M+CH3COO]-

871.82955

308.1

[M+Na-2H]-

833.79037

289.6

[M]+

812.81515

312.8

[M]-

812.81625

312.8

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

5337-42-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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