PubChemLite - 1-(1-enyl-vaccenoyl)-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine (C45H76NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC/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/C45H76NO7P/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/h5,7,11,13-14,16-17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,15,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,16-14-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1

InChIKey

FWBRUXSXJSMIRC-VJIHGULMSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]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]+	774.54323	280.1
[M+Na]+	796.52517	285.6
[M-H]-	772.52867	271.8
[M+NH4]+	791.56977	284.0
[M+K]+	812.49911	286.1
[M+H-H2O]+	756.53321	269.1
[M+HCOO]-	818.53415	285.7
[M+CH3COO]-	832.54980	291.0
[M+Na-2H]-	794.51062	259.6
[M]+	773.53540	274.8
[M]-	773.53650	274.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

774.54323

280.1

[M+Na]+

796.52517

285.6

[M-H]-

772.52867

271.8

[M+NH4]+

791.56977

284.0

[M+K]+

812.49911

286.1

[M+H-H2O]+

756.53321

269.1

[M+HCOO]-

818.53415

285.7

[M+CH3COO]-

832.54980

291.0

[M+Na-2H]-

794.51062

259.6

[M]+

773.53540

274.8

[M]-

773.53650

274.8

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

1-(1-enyl-vaccenoyl)-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe