PubChemLite - Pe(p-18:0/18:2(9z,12z)) (C41H78NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,33,36,40H,3-11,13,15-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12-,20-18-,36-33-/t40-/m1/s1

InChIKey

XVXISDREVDGQPX-PISDLAQISA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	728.55888	276.9
[M+Na]+	750.54082	280.8
[M+NH4]+	745.58542	280.4
[M+K]+	766.51476	280.9
[M-H]-	726.54432	265.8
[M+Na-2H]-	748.52627	276.2
[M]+	727.55105	275.2
[M]-	727.55215	275.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

728.55888

276.9

[M+Na]+

750.54082

280.8

[M+NH4]+

745.58542

280.4

[M+K]+

766.51476

280.9

[M-H]-

726.54432

265.8

[M+Na-2H]-

748.52627

276.2

[M]+

727.55105

275.2

[M]-

727.55215

275.2

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

Pe(p-18:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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