PubChemLite - Pe(14:1(9z)/13:0) (C32H62NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C32H62NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33)41-32(35)25-23-21-19-16-14-12-10-8-6-4-2/h9,11,30H,3-8,10,12-29,33H2,1-2H3,(H,36,37)/b11-9-/t30-/m1/s1

InChIKey

SQSTYOMQWKGVDX-QDKVJEPWSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (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]+	620.42858	252.1
[M+Na]+	642.41052	256.3
[M-H]-	618.41402	246.0
[M+NH4]+	637.45512	256.7
[M+K]+	658.38446	254.6
[M+H-H2O]+	602.41856	242.9
[M+HCOO]-	664.41950	255.2
[M+CH3COO]-	678.43515	265.3
[M+Na-2H]-	640.39597	234.0
[M]+	619.42075	248.0
[M]-	619.42185	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.42858

252.1

[M+Na]+

642.41052

256.3

[M-H]-

618.41402

246.0

[M+NH4]+

637.45512

256.7

[M+K]+

658.38446

254.6

[M+H-H2O]+

602.41856

242.9

[M+HCOO]-

664.41950

255.2

[M+CH3COO]-

678.43515

265.3

[M+Na-2H]-

640.39597

234.0

[M]+

619.42075

248.0

[M]-

619.42185

248.0

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)/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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