PubChemLite - Pe(20:0/20:2(11z,14z)) (C45H86NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,43H,3-11,13,15-17,19,21-42,46H2,1-2H3,(H,49,50)/b14-12-,20-18-/t43-/m1/s1

InChIKey

VFXVJLJURBJMAK-RNLCRUPCSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] icosanoate

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]+	800.61641	292.4
[M+Na]+	822.59835	294.9
[M-H]-	798.60185	282.1
[M+NH4]+	817.64295	297.1
[M+K]+	838.57229	298.2
[M+H-H2O]+	782.60639	281.9
[M+HCOO]-	844.60733	291.3
[M+CH3COO]-	858.62298	299.0
[M+Na-2H]-	820.58380	269.6
[M]+	799.60858	289.1
[M]-	799.60968	289.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

800.61641

292.4

[M+Na]+

822.59835

294.9

[M-H]-

798.60185

282.1

[M+NH4]+

817.64295

297.1

[M+K]+

838.57229

298.2

[M+H-H2O]+

782.60639

281.9

[M+HCOO]-

844.60733

291.3

[M+CH3COO]-

858.62298

299.0

[M+Na-2H]-

820.58380

269.6

[M]+

799.60858

289.1

[M]-

799.60968

289.1

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

Pe(20:0/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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