PubChemLite - Ps(20:3(8z,11z,14z)/21:0) (C47H86NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C47H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,43-44H,3-11,13,15-17,19,21-23,25,27-42,48H2,1-2H3,(H,51,52)(H,53,54)/b14-12-,20-18-,26-24-/t43-,44+/m1/s1

InChIKey

BSPGOYUANMUSAF-SAYSOBHESA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-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]+	856.60622	297.9
[M+Na]+	878.58816	300.2
[M-H]-	854.59166	292.2
[M+NH4]+	873.63276	305.5
[M+K]+	894.56210	304.3
[M+H-H2O]+	838.59620	287.6
[M+HCOO]-	900.59714	290.8
[M+CH3COO]-	914.61279	304.6
[M+Na-2H]-	876.57361	275.3
[M]+	855.59839	295.8
[M]-	855.59949	295.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

856.60622

297.9

[M+Na]+

878.58816

300.2

[M-H]-

854.59166

292.2

[M+NH4]+

873.63276

305.5

[M+K]+

894.56210

304.3

[M+H-H2O]+

838.59620

287.6

[M+HCOO]-

900.59714

290.8

[M+CH3COO]-

914.61279

304.6

[M+Na-2H]-

876.57361

275.3

[M]+

855.59839

295.8

[M]-

855.59949

295.8

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

Ps(20:3(8z,11z,14z)/21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe