PubChemLite - Pe-nme2(16:1(9z)/16:1(9z)) (C39H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C39H74NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h15-18,37H,5-14,19-36H2,1-4H3,(H,43,44)/b17-15-,18-16-

InChIKey

PYECRQLIFUYLEH-IQRFGFHNSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate

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]+	716.52248	280.3
[M+Na]+	738.50442	285.5
[M-H]-	714.50792	274.7
[M+NH4]+	733.54902	290.0
[M+K]+	754.47836	287.0
[M+H-H2O]+	698.51246	272.5
[M+HCOO]-	760.51340	281.3
[M+CH3COO]-	774.52905	286.3
[M+Na-2H]-	736.48987	261.0
[M]+	715.51465	278.9
[M]-	715.51575	278.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.52248

280.3

[M+Na]+

738.50442

285.5

[M-H]-

714.50792

274.7

[M+NH4]+

733.54902

290.0

[M+K]+

754.47836

287.0

[M+H-H2O]+

698.51246

272.5

[M+HCOO]-

760.51340

281.3

[M+CH3COO]-

774.52905

286.3

[M+Na-2H]-

736.48987

261.0

[M]+

715.51465

278.9

[M]-

715.51575

278.9

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

Pe-nme2(16:1(9z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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