PubChemLite - Pa(22:0/15:0) (C40H79O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C40H79O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H2,43,44,45)/t38-/m1/s1

InChIKey

FQEGOXUFKLSHIO-KXQOOQHDSA-N

Compound name

[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] docosanoate

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]+	719.55858	278.1
[M+Na]+	741.54052	278.4
[M-H]-	717.54402	265.9
[M+NH4]+	736.58512	281.9
[M+K]+	757.51446	281.8
[M+H-H2O]+	701.54856	268.2
[M+HCOO]-	763.54950	278.2
[M+CH3COO]-	777.56515	281.3
[M+Na-2H]-	739.52597	256.0
[M]+	718.55075	276.7
[M]-	718.55185	276.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.55858

278.1

[M+Na]+

741.54052

278.4

[M-H]-

717.54402

265.9

[M+NH4]+

736.58512

281.9

[M+K]+

757.51446

281.8

[M+H-H2O]+

701.54856

268.2

[M+HCOO]-

763.54950

278.2

[M+CH3COO]-

777.56515

281.3

[M+Na-2H]-

739.52597

256.0

[M]+

718.55075

276.7

[M]-

718.55185

276.7

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

Pa(22:0/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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