PubChemLite - Pe(p-18:0/18:4(6z,9z,12z,15z)) (C41H74NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,33,36,40H,3-5,7,9-11,13,15-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b8-6-,14-12-,20-18-,26-24-,36-33-/t40-/m1/s1

InChIKey

DPYGCLWDLYJMIH-PEAVDLQLSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

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]+	724.52754	272.9
[M+Na]+	746.50948	277.3
[M-H]-	722.51298	263.7
[M+NH4]+	741.55408	275.9
[M+K]+	762.48342	277.6
[M+H-H2O]+	706.51752	262.2
[M+HCOO]-	768.51846	277.5
[M+CH3COO]-	782.53411	283.8
[M+Na-2H]-	744.49493	252.5
[M]+	723.51971	267.9
[M]-	723.52081	267.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

724.52754

272.9

[M+Na]+

746.50948

277.3

[M-H]-

722.51298

263.7

[M+NH4]+

741.55408

275.9

[M+K]+

762.48342

277.6

[M+H-H2O]+

706.51752

262.2

[M+HCOO]-

768.51846

277.5

[M+CH3COO]-

782.53411

283.8

[M+Na-2H]-

744.49493

252.5

[M]+

723.51971

267.9

[M]-

723.52081

267.9

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

Pe(p-18:0/18:4(6z,9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe