PubChemLite - Ps(20:4(5z,8z,11z,14z)/22:4(7z,10z,13z,16z)) (C48H78NO10P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C48H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24-25,27-28,30-31,33,44-45H,3-10,15-16,21,23,26,29,32,34-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-/t44-,45+/m1/s1

InChIKey

ROCNHMAZFKRILY-PRDJOCNNSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

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]+	860.54358	292.0
[M+Na]+	882.52552	297.2
[M-H]-	858.52902	290.1
[M+NH4]+	877.57012	301.3
[M+K]+	898.49946	299.3
[M+H-H2O]+	842.53356	281.9
[M+HCOO]-	904.53450	288.8
[M+CH3COO]-	918.55015	301.7
[M+Na-2H]-	880.51097	271.5
[M]+	859.53575	289.1
[M]-	859.53685	289.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

860.54358

292.0

[M+Na]+

882.52552

297.2

[M-H]-

858.52902

290.1

[M+NH4]+

877.57012

301.3

[M+K]+

898.49946

299.3

[M+H-H2O]+

842.53356

281.9

[M+HCOO]-

904.53450

288.8

[M+CH3COO]-

918.55015

301.7

[M+Na-2H]-

880.51097

271.5

[M]+

859.53575

289.1

[M]-

859.53685

289.1

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

Ps(20:4(5z,8z,11z,14z)/22:4(7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe