PubChemLite - Pe-nme(16:0/18:3(6z,9z,12z)) (C40H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C40H74NO8P/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41-3)36-46-39(42)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,23,25,38,41H,4-11,13,15-17,20-22,24,26-37H2,1-3H3,(H,44,45)/b14-12-,19-18-,25-23-

InChIKey

MXMBARRXLFUROE-NZTWUGNDSA-N

Compound name

[1-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	728.52248	279.9
[M+Na]+	750.50442	283.9
[M-H]-	726.50792	272.7
[M+NH4]+	745.54902	285.9
[M+K]+	766.47836	284.9
[M+H-H2O]+	710.51246	270.3
[M+HCOO]-	772.51340	282.1
[M+CH3COO]-	786.52905	285.0
[M+Na-2H]-	748.48987	259.4
[M]+	727.51465	276.8
[M]-	727.51575	276.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

728.52248

279.9

[M+Na]+

750.50442

283.9

[M-H]-

726.50792

272.7

[M+NH4]+

745.54902

285.9

[M+K]+

766.47836

284.9

[M+H-H2O]+

710.51246

270.3

[M+HCOO]-

772.51340

282.1

[M+CH3COO]-

786.52905

285.0

[M+Na-2H]-

748.48987

259.4

[M]+

727.51465

276.8

[M]-

727.51575

276.8

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

Pe-nme(16:0/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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