PubChemLite - Ps(18:3(9z,12z,15z)/20:2(11z,14z)) (C44H76NO10P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,40-41H,3-5,7,9-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,13-11-,14-12-,19-17-,21-18-/t40-,41+/m1/s1

InChIKey

LNQQNAVBPIEUPX-SDOLKURPSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]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(18:3(9z,12z,15z)/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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