PubChemLite - Ps(20:3(8z,11z,14z)/18:2(9z,12z)) (C44H76NO10P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=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/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,40-41H,3-10,15-16,20,24-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,14-12-,19-17-,21-18-,23-22-/t40-,41+/m1/s1

InChIKey

KUGZOCKMPSWEGI-CCWDTQCASA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]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]+	810.52798	284.6
[M+Na]+	832.50992	289.0
[M+NH4]+	827.55452	291.3
[M+K]+	848.48386	290.6
[M-H]-	808.51342	280.8
[M+Na-2H]-	830.49537	285.6
[M]+	809.52015	285.5
[M]-	809.52125	285.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

810.52798

284.6

[M+Na]+

832.50992

289.0

[M+NH4]+

827.55452

291.3

[M+K]+

848.48386

290.6

[M-H]-

808.51342

280.8

[M+Na-2H]-

830.49537

285.6

[M]+

809.52015

285.5

[M]-

809.52125

285.5

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)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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