PubChemLite - Ps(18:0/22:0) (C46H90NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C46H90NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h42-43H,3-41,47H2,1-2H3,(H,50,51)(H,52,53)/t42-,43+/m1/s1

InChIKey

JGQGBGDIMHWYAX-QAZBPYKKSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-octadecanoyloxypropoxy]-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]+	848.63753	301.4
[M+Na]+	870.61947	301.9
[M-H]-	846.62297	293.4
[M+NH4]+	865.66407	308.0
[M+K]+	886.59341	307.0
[M+H-H2O]+	830.62751	290.9
[M+HCOO]-	892.62845	292.0
[M+CH3COO]-	906.64410	305.3
[M+Na-2H]-	868.60492	277.5
[M]+	847.62970	299.6
[M]-	847.63080	299.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

848.63753

301.4

[M+Na]+

870.61947

301.9

[M-H]-

846.62297

293.4

[M+NH4]+

865.66407

308.0

[M+K]+

886.59341

307.0

[M+H-H2O]+

830.62751

290.9

[M+HCOO]-

892.62845

292.0

[M+CH3COO]-

906.64410

305.3

[M+Na-2H]-

868.60492

277.5

[M]+

847.62970

299.6

[M]-

847.63080

299.6

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

Ps(18:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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