PubChemLite - Pe(20:3(8z,11z,14z)/18:1(9z)) (C43H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,41H,3-10,12,14-16,20,24-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,21-18-,23-22-/t41-/m1/s1

InChIKey

FAXNOMFRCOIDAY-UMHZRRRASA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

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]+	768.55378	282.1
[M+Na]+	790.53572	286.2
[M-H]-	766.53922	274.3
[M+NH4]+	785.58032	287.5
[M+K]+	806.50966	287.6
[M+H-H2O]+	750.54376	271.9
[M+HCOO]-	812.54470	283.4
[M+CH3COO]-	826.56035	291.4
[M+Na-2H]-	788.52117	261.1
[M]+	767.54595	278.2
[M]-	767.54705	278.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

768.55378

282.1

[M+Na]+

790.53572

286.2

[M-H]-

766.53922

274.3

[M+NH4]+

785.58032

287.5

[M+K]+

806.50966

287.6

[M+H-H2O]+

750.54376

271.9

[M+HCOO]-

812.54470

283.4

[M+CH3COO]-

826.56035

291.4

[M+Na-2H]-

788.52117

261.1

[M]+

767.54595

278.2

[M]-

767.54705

278.2

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

Pe(20:3(8z,11z,14z)/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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