PubChemLite - Pe(p-18:0/22:6(4z,7z,10z,13z,16z,19z)) (C45H78NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1

InChIKey

FIJFPUAJUDAZEY-MNDXXDKYSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	776.55888	281.8
[M+Na]+	798.54082	286.7
[M-H]-	774.54432	272.7
[M+NH4]+	793.58542	285.4
[M+K]+	814.51476	287.7
[M+H-H2O]+	758.54886	270.7
[M+HCOO]-	820.54980	286.5
[M+CH3COO]-	834.56545	292.2
[M+Na-2H]-	796.52627	260.8
[M]+	775.55105	276.7
[M]-	775.55215	276.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

776.55888

281.8

[M+Na]+

798.54082

286.7

[M-H]-

774.54432

272.7

[M+NH4]+

793.58542

285.4

[M+K]+

814.51476

287.7

[M+H-H2O]+

758.54886

270.7

[M+HCOO]-

820.54980

286.5

[M+CH3COO]-

834.56545

292.2

[M+Na-2H]-

796.52627

260.8

[M]+

775.55105

276.7

[M]-

775.55215

276.7

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

Pe(p-18:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe