PubChemLite - Ps(14:1(9z)/14:0) (C34H64NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C34H64NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(36)42-27-30(28-43-46(40,41)44-29-31(35)34(38)39)45-33(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,30-31H,3-8,10,12-29,35H2,1-2H3,(H,38,39)(H,40,41)/b11-9-/t30-,31+/m1/s1

InChIKey

QJXRHFQUIQZPSZ-GWLAAXAASA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-[(Z)-tetradec-9-enoyl]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]+	678.43404	260.8
[M+Na]+	700.41598	264.0
[M-H]-	676.41948	258.3
[M+NH4]+	695.46058	267.9
[M+K]+	716.38992	263.7
[M+H-H2O]+	660.42402	251.5
[M+HCOO]-	722.42496	257.1
[M+CH3COO]-	736.44061	273.0
[M+Na-2H]-	698.40143	242.1
[M]+	677.42621	257.3
[M]-	677.42731	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

678.43404

260.8

[M+Na]+

700.41598

264.0

[M-H]-

676.41948

258.3

[M+NH4]+

695.46058

267.9

[M+K]+

716.38992

263.7

[M+H-H2O]+

660.42402

251.5

[M+HCOO]-

722.42496

257.1

[M+CH3COO]-

736.44061

273.0

[M+Na-2H]-

698.40143

242.1

[M]+

677.42621

257.3

[M]-

677.42731

257.3

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

Ps(14:1(9z)/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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