PubChemLite - Ps(20:2(11z,14z)/20:0) (C46H86NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42-43H,3-10,12,14-16,18,20-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-/t42-,43+/m1/s1

InChIKey

DHEPZAAMMMTQND-NMXFDWKQSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-icosanoyloxypropoxy]phosphoryl]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]+	844.60622	297.0
[M+Na]+	866.58816	298.8
[M-H]-	842.59166	290.7
[M+NH4]+	861.63276	304.2
[M+K]+	882.56210	302.9
[M+H-H2O]+	826.59620	286.6
[M+HCOO]-	888.59714	289.3
[M+CH3COO]-	902.61279	303.2
[M+Na-2H]-	864.57361	274.1
[M]+	843.59839	294.8
[M]-	843.59949	294.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

844.60622

297.0

[M+Na]+

866.58816

298.8

[M-H]-

842.59166

290.7

[M+NH4]+

861.63276

304.2

[M+K]+

882.56210

302.9

[M+H-H2O]+

826.59620

286.6

[M+HCOO]-

888.59714

289.3

[M+CH3COO]-

902.61279

303.2

[M+Na-2H]-

864.57361

274.1

[M]+

843.59839

294.8

[M]-

843.59949

294.8

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

Ps(20:2(11z,14z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe