PubChemLite - Pe(22:1(13z)/24:1(15z)) (C51H98NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C51H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h17-20,49H,3-16,21-48,52H2,1-2H3,(H,55,56)/b19-17-,20-18-/t49-/m1/s1

InChIKey

ZGIIQKWIHWMINC-CGACMRCQSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-docos-13-enoyl]oxypropan-2-yl] (Z)-tetracos-15-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]+	884.71028	310.7
[M+Na]+	906.69222	312.2
[M-H]-	882.69572	298.1
[M+NH4]+	901.73682	315.3
[M+K]+	922.66616	317.9
[M+H-H2O]+	866.70026	299.6
[M+HCOO]-	928.70120	307.3
[M+CH3COO]-	942.71685	314.3
[M+Na-2H]-	904.67767	285.7
[M]+	883.70245	308.2
[M]-	883.70355	308.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

884.71028

310.7

[M+Na]+

906.69222

312.2

[M-H]-

882.69572

298.1

[M+NH4]+

901.73682

315.3

[M+K]+

922.66616

317.9

[M+H-H2O]+

866.70026

299.6

[M+HCOO]-

928.70120

307.3

[M+CH3COO]-

942.71685

314.3

[M+Na-2H]-

904.67767

285.7

[M]+

883.70245

308.2

[M]-

883.70355

308.2

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

Pe(22:1(13z)/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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