Ps(22:4(7z,10z,13z,16z)/18:1(9z)) (C46H80NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=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/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,25,27,42-43H,3-10,12,14-16,20,24,26,28-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-,22-21-,23-18-,27-25-/t42-,43+/m1/s1

InChIKey

KMSOODRQVVQSHL-XYZHGJMBSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]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]+	838.559276	291.1
[M+Na]+	860.541218	294.7
[M-H]-	836.544724	287.4
[M+NH4]+	855.585823	299.4
[M+K]+	876.515158	297.5
[M+H-H2O]+	820.549260	280.9
[M+HCOO]-	882.550201	286.1
[M+CH3COO]-	896.565851	299.9
[M+Na-2H]-	858.526666	269.8
[M]+	837.55145142	288.4
[M]-	837.55254858	288.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

838.559276

291.1

[M+Na]+

860.541218

294.7

[M-H]-

836.544724

287.4

[M+NH4]+

855.585823

299.4

[M+K]+

876.515158

297.5

[M+H-H2O]+

820.549260

280.9

[M+HCOO]-

882.550201

286.1

[M+CH3COO]-

896.565851

299.9

[M+Na-2H]-

858.526666

269.8

[M]+

837.55145142

288.4

[M]-

837.55254858

288.4

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)/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe