PubChemLite - Ps(18:3(9z,12z,15z)/18:0) (C42H76NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=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/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,38-39H,3-4,6,8-10,12,14-16,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,19-17-/t38-,39+/m1/s1

InChIKey

DBFYXFUOCIHCAH-YHTHSIKYSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-octadecanoyloxy-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]+	786.52798	282.6
[M+Na]+	808.50992	285.6
[M-H]-	784.51342	278.7
[M+NH4]+	803.55452	290.2
[M+K]+	824.48386	287.7
[M+H-H2O]+	768.51796	272.6
[M+HCOO]-	830.51890	277.4
[M+CH3COO]-	844.53455	291.8
[M+Na-2H]-	806.49537	261.7
[M]+	785.52015	279.6
[M]-	785.52125	279.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

786.52798

282.6

[M+Na]+

808.50992

285.6

[M-H]-

784.51342

278.7

[M+NH4]+

803.55452

290.2

[M+K]+

824.48386

287.7

[M+H-H2O]+

768.51796

272.6

[M+HCOO]-

830.51890

277.4

[M+CH3COO]-

844.53455

291.8

[M+Na-2H]-

806.49537

261.7

[M]+

785.52015

279.6

[M]-

785.52125

279.6

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)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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