PubChemLite - Trioleyl phosphate (C54H105O4P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCOP(=O)(OCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C54H105O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-59(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

SVETUDAIEHYIKZ-IUPFWZBJSA-N

Compound name

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

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]+	849.78228	312.1
[M+Na]+	871.76422	313.0
[M-H]-	847.76772	288.8
[M+NH4]+	866.80882	312.6
[M+K]+	887.73816	320.7
[M+H-H2O]+	831.77226	300.9
[M+HCOO]-	893.77320	318.6
[M+CH3COO]-	907.78885	313.8
[M+Na-2H]-	869.74967	286.3
[M]+	848.77445	311.1
[M]-	848.77555	311.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.78228

312.1

[M+Na]+

871.76422

313.0

[M-H]-

847.76772

288.8

[M+NH4]+

866.80882

312.6

[M+K]+

887.73816

320.7

[M+H-H2O]+

831.77226

300.9

[M+HCOO]-

893.77320

318.6

[M+CH3COO]-

907.78885

313.8

[M+Na-2H]-

869.74967

286.3

[M]+

848.77445

311.1

[M]-

848.77555

311.1

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

Trioleyl phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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