PubChemLite - Ps(p-18:0/22:6(4z,7z,10z,13z,16z,19z)) (C46H78NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C46H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,39,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,39-37-/t43-,44+/m1/s1

InChIKey

PVBBVCZTXMHVIW-IJFXEMRPSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-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]+	820.54872	285.6
[M+Na]+	842.53066	289.9
[M-H]-	818.53416	280.7
[M+NH4]+	837.57526	291.9
[M+K]+	858.50460	291.8
[M+H-H2O]+	802.53870	274.8
[M+HCOO]-	864.53964	284.0
[M+CH3COO]-	878.55529	296.6
[M+Na-2H]-	840.51611	264.7
[M]+	819.54089	281.5
[M]-	819.54199	281.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

820.54872

285.6

[M+Na]+

842.53066

289.9

[M-H]-

818.53416

280.7

[M+NH4]+

837.57526

291.9

[M+K]+

858.50460

291.8

[M+H-H2O]+

802.53870

274.8

[M+HCOO]-

864.53964

284.0

[M+CH3COO]-

878.55529

296.6

[M+Na-2H]-

840.51611

264.7

[M]+

819.54089

281.5

[M]-

819.54199

281.5

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

Ps(p-18:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe