PubChemLite - Ps(p-16:0/19:0) (C41H80NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H80NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-40(43)51-38(36-49-52(46,47)50-37-39(42)41(44)45)35-48-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h32,34,38-39H,3-31,33,35-37,42H2,1-2H3,(H,44,45)(H,46,47)/b34-32-/t38-,39+/m1/s1

InChIKey

ABIUNMKWKGIZDY-VHNNSRNBSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-nonadecanoyloxypropoxy]-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]+	762.56435	282.3
[M+Na]+	784.54629	283.7
[M-H]-	760.54979	274.1
[M+NH4]+	779.59089	286.6
[M+K]+	800.52023	286.3
[M+H-H2O]+	744.55433	271.5
[M+HCOO]-	806.55527	277.4
[M+CH3COO]-	820.57092	290.4
[M+Na-2H]-	782.53174	260.1
[M]+	761.55652	278.6
[M]-	761.55762	278.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

762.56435

282.3

[M+Na]+

784.54629

283.7

[M-H]-

760.54979

274.1

[M+NH4]+

779.59089

286.6

[M+K]+

800.52023

286.3

[M+H-H2O]+

744.55433

271.5

[M+HCOO]-

806.55527

277.4

[M+CH3COO]-

820.57092

290.4

[M+Na-2H]-

782.53174

260.1

[M]+

761.55652

278.6

[M]-

761.55762

278.6

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

Ps(p-16:0/19:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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