PubChemLite - Ps(o-18:0/17:2(9z,12z)) (C41H78NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H78NO9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-48-35-38(36-49-52(46,47)50-37-39(42)41(44)45)51-40(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,38-39H,3-9,11,13-15,17,19-37,42H2,1-2H3,(H,44,45)(H,46,47)/b12-10-,18-16-/t38-,39+/m1/s1

InChIKey

QNIOWDJBEDFQPG-VXMPBLKKSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-octadecoxypropoxy]-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]+	760.54872	280.0
[M+Na]+	782.53066	282.1
[M-H]-	758.53416	272.7
[M+NH4]+	777.57526	284.7
[M+K]+	798.50460	284.2
[M+H-H2O]+	742.53870	269.3
[M+HCOO]-	804.53964	276.0
[M+CH3COO]-	818.55529	289.2
[M+Na-2H]-	780.51611	258.3
[M]+	759.54089	276.1
[M]-	759.54199	276.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

760.54872

280.0

[M+Na]+

782.53066

282.1

[M-H]-

758.53416

272.7

[M+NH4]+

777.57526

284.7

[M+K]+

798.50460

284.2

[M+H-H2O]+

742.53870

269.3

[M+HCOO]-

804.53964

276.0

[M+CH3COO]-

818.55529

289.2

[M+Na-2H]-

780.51611

258.3

[M]+

759.54089

276.1

[M]-

759.54199

276.1

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

Ps(o-18:0/17:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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