PubChemLite - Ps(p-18:0/19:0) (C43H84NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C43H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)53-40(38-51-54(48,49)52-39-41(44)43(46)47)37-50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36,40-41H,3-33,35,37-39,44H2,1-2H3,(H,46,47)(H,48,49)/b36-34-/t40-,41+/m1/s1

InChIKey

YJHXFOAUOFUMHT-BXVFSVMNSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(Z)-octadec-1-enoxy]propoxy]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]+	790.59568	288.6
[M+Na]+	812.57762	289.7
[M-H]-	788.58112	279.7
[M+NH4]+	807.62222	292.9
[M+K]+	828.55156	293.1
[M+H-H2O]+	772.58566	277.6
[M+HCOO]-	834.58660	282.9
[M+CH3COO]-	848.60225	295.6
[M+Na-2H]-	810.56307	265.6
[M]+	789.58785	285.1
[M]-	789.58895	285.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

790.59568

288.6

[M+Na]+

812.57762

289.7

[M-H]-

788.58112

279.7

[M+NH4]+

807.62222

292.9

[M+K]+

828.55156

293.1

[M+H-H2O]+

772.58566

277.6

[M+HCOO]-

834.58660

282.9

[M+CH3COO]-

848.60225

295.6

[M+Na-2H]-

810.56307

265.6

[M]+

789.58785

285.1

[M]-

789.58895

285.1

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

Ps(p-18:0/19:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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