PubChemLite - Pe(p-20:0/20:4(5z,8z,11z,14z)) (C45H82NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC/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/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,37,40,44H,3-11,13,15-17,19,21-23,25,27-29,31,33-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b14-12-,20-18-,26-24-,32-30-,40-37-/t44-/m1/s1

InChIKey

OQKUDRFZPJFLJQ-KMUIXOOCSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-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]+	780.59018	285.5
[M+Na]+	802.57212	289.2
[M-H]-	778.57562	274.7
[M+NH4]+	797.61672	288.4
[M+K]+	818.54606	291.1
[M+H-H2O]+	762.58016	274.4
[M+HCOO]-	824.58110	288.6
[M+CH3COO]-	838.59675	294.6
[M+Na-2H]-	800.55757	263.5
[M]+	779.58235	280.9
[M]-	779.58345	280.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

780.59018

285.5

[M+Na]+

802.57212

289.2

[M-H]-

778.57562

274.7

[M+NH4]+

797.61672

288.4

[M+K]+

818.54606

291.1

[M+H-H2O]+

762.58016

274.4

[M+HCOO]-

824.58110

288.6

[M+CH3COO]-

838.59675

294.6

[M+Na-2H]-

800.55757

263.5

[M]+

779.58235

280.9

[M]-

779.58345

280.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe