PubChemLite - Pe(14:1(9z)/14:1(9z)) (C33H62NO8P)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C33H62NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,31H,3-8,13-30,34H2,1-2H3,(H,37,38)/b11-9-,12-10-/t31-/m1/s1

InChIKey

NMAFIXDXWCNTFK-HFQSORNJSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-tetradec-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]+	632.42858	253.5
[M+Na]+	654.41052	258.1
[M-H]-	630.41402	247.8
[M+NH4]+	649.45512	258.3
[M+K]+	670.38446	256.3
[M+H-H2O]+	614.41856	244.1
[M+HCOO]-	676.41950	257.0
[M+CH3COO]-	690.43515	266.8
[M+Na-2H]-	652.39597	235.5
[M]+	631.42075	249.2
[M]-	631.42185	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.42858

253.5

[M+Na]+

654.41052

258.1

[M-H]-

630.41402

247.8

[M+NH4]+

649.45512

258.3

[M+K]+

670.38446

256.3

[M+H-H2O]+

614.41856

244.1

[M+HCOO]-

676.41950

257.0

[M+CH3COO]-

690.43515

266.8

[M+Na-2H]-

652.39597

235.5

[M]+

631.42075

249.2

[M]-

631.42185

249.2

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

Pe(14:1(9z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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