PubChemLite - Pe(24:1(15z)/24:1(15z)) (C53H102NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C53H102NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,51H,3-16,21-50,54H2,1-2H3,(H,57,58)/b19-17-,20-18-/t51-/m1/s1

InChIKey

REBNGRCYRVOPFC-ANJASHEISA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (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]+	912.74158	316.6
[M+Na]+	934.72352	317.7
[M-H]-	910.72702	303.3
[M+NH4]+	929.76812	321.2
[M+K]+	950.69746	324.3
[M+H-H2O]+	894.73156	305.4
[M+HCOO]-	956.73250	312.4
[M+CH3COO]-	970.74815	319.3
[M+Na-2H]-	932.70897	290.9
[M]+	911.73375	314.5
[M]-	911.73485	314.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

912.74158

316.6

[M+Na]+

934.72352

317.7

[M-H]-

910.72702

303.3

[M+NH4]+

929.76812

321.2

[M+K]+

950.69746

324.3

[M+H-H2O]+

894.73156

305.4

[M+HCOO]-

956.73250

312.4

[M+CH3COO]-

970.74815

319.3

[M+Na-2H]-

932.70897

290.9

[M]+

911.73375

314.5

[M]-

911.73485

314.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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