PubChemLite - Pe(p-16:0/20:4(5z,8z,11z,14z)) (C41H74NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,33,36,40H,3-10,12,14-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,22-21-,28-26-,36-33-/t40-/m1/s1

InChIKey

UUYSKERSKRMYME-MAIXUNBTSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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	272.8
[M+Na]+	746.50948	277.7
[M+NH4]+	741.55408	276.2
[M+K]+	762.48342	277.5
[M-H]-	722.51298	263.2
[M+Na-2H]-	744.49493	272.9
[M]+	723.51971	271.7
[M]-	723.52081	271.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

724.52754

272.8

[M+Na]+

746.50948

277.7

[M+NH4]+

741.55408

276.2

[M+K]+

762.48342

277.5

[M-H]-

722.51298

263.2

[M+Na-2H]-

744.49493

272.9

[M]+

723.51971

271.7

[M]-

723.52081

271.7

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

Pe(p-16:0/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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