PubChemLite - Ps(18:1(9z)/22:0) (C46H88NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H88NO10P/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/h18,23,42-43H,3-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/b23-18-/t42-,43+/m1/s1

InChIKey

KKIWTFIITJYWJK-HOFUCYGESA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]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]+	846.62184	299.1
[M+Na]+	868.60378	300.3
[M-H]-	844.60728	292.0
[M+NH4]+	863.64838	306.1
[M+K]+	884.57772	304.9
[M+H-H2O]+	828.61182	288.7
[M+HCOO]-	890.61276	290.6
[M+CH3COO]-	904.62841	304.2
[M+Na-2H]-	866.58923	275.8
[M]+	845.61401	297.2
[M]-	845.61511	297.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

846.62184

299.1

[M+Na]+

868.60378

300.3

[M-H]-

844.60728

292.0

[M+NH4]+

863.64838

306.1

[M+K]+

884.57772

304.9

[M+H-H2O]+

828.61182

288.7

[M+HCOO]-

890.61276

290.6

[M+CH3COO]-

904.62841

304.2

[M+Na-2H]-

866.58923

275.8

[M]+

845.61401

297.2

[M]-

845.61511

297.2

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

Ps(18:1(9z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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