PubChemLite - Ps(17:1(9z)/22:2(13z,16z)) (C45H82NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,41-42H,3-10,12,14-15,20-40,46H2,1-2H3,(H,49,50)(H,51,52)/b13-11-,18-16-,19-17-/t41-,42+/m1/s1

InChIKey

GGMVGUQYULQYCQ-GWJUYMRHSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-heptadec-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]+	828.57488	291.9
[M+Na]+	850.55682	294.4
[M-H]-	826.56032	286.8
[M+NH4]+	845.60142	299.5
[M+K]+	866.53076	297.7
[M+H-H2O]+	810.56486	281.7
[M+HCOO]-	872.56580	285.5
[M+CH3COO]-	886.58145	299.5
[M+Na-2H]-	848.54227	269.9
[M]+	827.56705	289.4
[M]-	827.56815	289.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

828.57488

291.9

[M+Na]+

850.55682

294.4

[M-H]-

826.56032

286.8

[M+NH4]+

845.60142

299.5

[M+K]+

866.53076

297.7

[M+H-H2O]+

810.56486

281.7

[M+HCOO]-

872.56580

285.5

[M+CH3COO]-

886.58145

299.5

[M+Na-2H]-

848.54227

269.9

[M]+

827.56705

289.4

[M]-

827.56815

289.4

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

Ps(17:1(9z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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