PubChemLite - Ps(22:4(7z,10z,13z,16z)/22:2(13z,16z)) (C50H86NO10P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/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/C50H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23,25,29,31,46-47H,3-10,15-16,21-22,24,26-28,30,32-45,51H2,1-2H3,(H,54,55)(H,56,57)/b13-11-,14-12-,19-17-,20-18-,25-23-,31-29-/t46-,47+/m1/s1

InChIKey

QZUKFUGRRCFONJ-DPRFBOGESA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-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]+	892.60622	301.2
[M+Na]+	914.58816	304.8
[M-H]-	890.59166	296.8
[M+NH4]+	909.63276	309.8
[M+K]+	930.56210	308.7
[M+H-H2O]+	874.59620	290.8
[M+HCOO]-	936.59714	295.5
[M+CH3COO]-	950.61279	309.0
[M+Na-2H]-	912.57361	279.0
[M]+	891.59839	299.0
[M]-	891.59949	299.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

892.60622

301.2

[M+Na]+

914.58816

304.8

[M-H]-

890.59166

296.8

[M+NH4]+

909.63276

309.8

[M+K]+

930.56210

308.7

[M+H-H2O]+

874.59620

290.8

[M+HCOO]-

936.59714

295.5

[M+CH3COO]-

950.61279

309.0

[M+Na-2H]-

912.57361

279.0

[M]+

891.59839

299.0

[M]-

891.59949

299.0

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

Ps(22:4(7z,10z,13z,16z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe