PubChemLite - 3,5,9-trioxa-4-phosphapentacos-18-en-1-aminium, 4-hydroxy-n,n,n-trimethyl-7-((1-oxohexadecyl)oxy)-, inner salt, 4-oxide, (r-(z))- (C40H81NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,39H,6-15,17,19-38H2,1-5H3/p+1/b18-16-/t39-/m1/s1

InChIKey

BXQUYBIIGCTQFV-MGIDVFSBSA-O

Compound name

2-[[(2R)-2-hexadecanoyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	719.58238	281.2
[M+Na]+	741.56432	282.8
[M-H]-	717.56782	272.7
[M+NH4]+	736.60892	286.8
[M+K]+	757.53826	284.7
[M+H-H2O]+	701.57236	265.7
[M+HCOO]-	763.57330	288.9
[M+CH3COO]-	777.58895	281.7
[M+Na-2H]-	739.54977	260.0
[M]+	718.57455	278.8
[M]-	718.57565	278.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.58238

281.2

[M+Na]+

741.56432

282.8

[M-H]-

717.56782

272.7

[M+NH4]+

736.60892

286.8

[M+K]+

757.53826

284.7

[M+H-H2O]+

701.57236

265.7

[M+HCOO]-

763.57330

288.9

[M+CH3COO]-

777.58895

281.7

[M+Na-2H]-

739.54977

260.0

[M]+

718.57455

278.8

[M]-

718.57565

278.8

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

3,5,9-trioxa-4-phosphapentacos-18-en-1-aminium, 4-hydroxy-n,n,n-trimethyl-7-((1-oxohexadecyl)oxy)-, inner salt, 4-oxide, (r-(z))-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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