PubChemLite - Pe(p-18:0/20:5(5z,8z,11z,14z,17z)) (C43H76NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,35,38,42H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1

InChIKey

KCNBSSYOJRUKOM-JALPNNRCSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	750.54323	277.4
[M+Na]+	772.52517	282.0
[M-H]-	748.52867	268.2
[M+NH4]+	767.56977	280.7
[M+K]+	788.49911	282.6
[M+H-H2O]+	732.53321	266.5
[M+HCOO]-	794.53415	282.0
[M+CH3COO]-	808.54980	288.0
[M+Na-2H]-	770.51062	256.6
[M]+	749.53540	272.3
[M]-	749.53650	272.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

750.54323

277.4

[M+Na]+

772.52517

282.0

[M-H]-

748.52867

268.2

[M+NH4]+

767.56977

280.7

[M+K]+

788.49911

282.6

[M+H-H2O]+

732.53321

266.5

[M+HCOO]-

794.53415

282.0

[M+CH3COO]-

808.54980

288.0

[M+Na-2H]-

770.51062

256.6

[M]+

749.53540

272.3

[M]-

749.53650

272.3

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

Pe(p-18:0/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe