PubChemLite - Gpetn(36:3) (C41H76NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,39H,3-10,12,14-16,19,21,23-38,42H2,1-2H3,(H,45,46)/b13-11-,18-17-,22-20-/t39-/m1/s1

InChIKey

LMWFNZUKABEGHS-CISNCOODSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-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]+	742.53818	277.8
[M+Na]+	764.52012	281.8
[M+NH4]+	759.56472	282.6
[M+K]+	780.49406	282.2
[M-H]-	740.52362	269.1
[M+Na-2H]-	762.50557	277.8
[M]+	741.53035	276.9
[M]-	741.53145	276.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

742.53818

277.8

[M+Na]+

764.52012

281.8

[M+NH4]+

759.56472

282.6

[M+K]+

780.49406

282.2

[M-H]-

740.52362

269.1

[M+Na-2H]-

762.50557

277.8

[M]+

741.53035

276.9

[M]-

741.53145

276.9

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

Gpetn(36:3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe