PubChemLite - Ps(20:5(5z,8z,11z,14z,17z)/20:0) (C46H80NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H80NO10P/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/h5,7,11,13,17,19,23,25,29,31,42-43H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,25-23-,31-29-/t42-,43+/m1/s1

InChIKey

IHEIQVVAYQRRCC-BKJIRRBHSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]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]+	838.55928	291.1
[M+Na]+	860.54122	294.7
[M-H]-	836.54472	287.4
[M+NH4]+	855.58582	299.4
[M+K]+	876.51516	297.5
[M+H-H2O]+	820.54926	280.9
[M+HCOO]-	882.55020	286.1
[M+CH3COO]-	896.56585	299.9
[M+Na-2H]-	858.52667	269.8
[M]+	837.55145	288.4
[M]-	837.55255	288.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

838.55928

291.1

[M+Na]+

860.54122

294.7

[M-H]-

836.54472

287.4

[M+NH4]+

855.58582

299.4

[M+K]+

876.51516

297.5

[M+H-H2O]+

820.54926

280.9

[M+HCOO]-

882.55020

286.1

[M+CH3COO]-

896.56585

299.9

[M+Na-2H]-

858.52667

269.8

[M]+

837.55145

288.4

[M]-

837.55255

288.4

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

Ps(20:5(5z,8z,11z,14z,17z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe