PubChemLite - Pe(15:0/20:3(5z,8z,11z)) (C40H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,20-21,25,27,38H,3-16,19,22-24,26,28-37,41H2,1-2H3,(H,44,45)/b18-17-,21-20-,27-25-/t38-/m1/s1

InChIKey

BJCCSJNXSAXALV-ATCWMZAXSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-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]+	728.52248	274.5
[M+Na]+	750.50442	278.5
[M-H]-	726.50792	267.0
[M+NH4]+	745.54902	279.6
[M+K]+	766.47836	279.2
[M+H-H2O]+	710.51246	264.5
[M+HCOO]-	772.51340	276.1
[M+CH3COO]-	786.52905	284.6
[M+Na-2H]-	748.48987	254.2
[M]+	727.51465	270.5
[M]-	727.51575	270.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

728.52248

274.5

[M+Na]+

750.50442

278.5

[M-H]-

726.50792

267.0

[M+NH4]+

745.54902

279.6

[M+K]+

766.47836

279.2

[M+H-H2O]+

710.51246

264.5

[M+HCOO]-

772.51340

276.1

[M+CH3COO]-

786.52905

284.6

[M+Na-2H]-

748.48987

254.2

[M]+

727.51465

270.5

[M]-

727.51575

270.5

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

Pe(15:0/20:3(5z,8z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe