PubChemLite - Ps(20:3(8z,11z,14z)/22:1(11z)) (C48H86NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H86NO10P/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/h12,14,18,20-22,25,27,44-45H,3-11,13,15-17,19,23-24,26,28-43,49H2,1-2H3,(H,52,53)(H,54,55)/b14-12-,20-18-,22-21-,27-25-/t44-,45+/m1/s1

InChIKey

OVZQXALPWJOEMM-NAZBITQTSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(Z)-docos-11-enoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]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]+	868.60622	299.0
[M+Na]+	890.58816	301.7
[M-H]-	866.59166	293.7
[M+NH4]+	885.63276	306.9
[M+K]+	906.56210	305.7
[M+H-H2O]+	850.59620	288.6
[M+HCOO]-	912.59714	292.3
[M+CH3COO]-	926.61279	306.1
[M+Na-2H]-	888.57361	276.5
[M]+	867.59839	296.8
[M]-	867.59949	296.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

868.60622

299.0

[M+Na]+

890.58816

301.7

[M-H]-

866.59166

293.7

[M+NH4]+

885.63276

306.9

[M+K]+

906.56210

305.7

[M+H-H2O]+

850.59620

288.6

[M+HCOO]-

912.59714

292.3

[M+CH3COO]-

926.61279

306.1

[M+Na-2H]-

888.57361

276.5

[M]+

867.59839

296.8

[M]-

867.59949

296.8

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

Ps(20:3(8z,11z,14z)/22:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe