PubChemLite - Pe(o-16:0/20:4) (C41H76NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H76NO7P/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/h11,13,17,19,21-22,26,28,40H,3-10,12,14-16,18,20,23-25,27,29-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,22-21-,28-26-/t40-/m1/s1

InChIKey

YGQNJBFCFNPRKR-FHXSHDTFSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-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]+	726.54323	274.9
[M+Na]+	748.52517	278.7
[M-H]-	724.52867	264.8
[M+NH4]+	743.56977	277.6
[M+K]+	764.49911	279.4
[M+H-H2O]+	708.53321	264.1
[M+HCOO]-	770.53415	278.6
[M+CH3COO]-	784.54980	285.0
[M+Na-2H]-	746.51062	254.0
[M]+	725.53540	270.1
[M]-	725.53650	270.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

726.54323

274.9

[M+Na]+

748.52517

278.7

[M-H]-

724.52867

264.8

[M+NH4]+

743.56977

277.6

[M+K]+

764.49911

279.4

[M+H-H2O]+

708.53321

264.1

[M+HCOO]-

770.53415

278.6

[M+CH3COO]-

784.54980

285.0

[M+Na-2H]-

746.51062

254.0

[M]+

725.53540

270.1

[M]-

725.53650

270.1

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

Pe(o-16:0/20:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe