PubChemLite - Ps(22:4(7z,10z,13z,16z)/0:0) (C28H48NO9P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

InChI

InChI=1S/C28H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h6-7,9-10,12-13,15-16,25-26,30H,2-5,8,11,14,17-24,29H2,1H3,(H,32,33)(H,34,35)/b7-6-,10-9-,13-12-,16-15-/t25-,26+/m1/s1

InChIKey

JTHCCKGEGXLBGO-BIVCQWAISA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-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]+	574.31392	230.5
[M+Na]+	596.29586	235.1
[M-H]-	572.29936	229.5
[M+NH4]+	591.34046	233.9
[M+K]+	612.26980	231.0
[M+H-H2O]+	556.30390	220.2
[M+HCOO]-	618.30484	231.9
[M+CH3COO]-	632.32049	249.3
[M+Na-2H]-	594.28131	214.7
[M]+	573.30609	224.0
[M]-	573.30719	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.31392

230.5

[M+Na]+

596.29586

235.1

[M-H]-

572.29936

229.5

[M+NH4]+

591.34046

233.9

[M+K]+

612.26980

231.0

[M+H-H2O]+

556.30390

220.2

[M+HCOO]-

618.30484

231.9

[M+CH3COO]-

632.32049

249.3

[M+Na-2H]-

594.28131

214.7

[M]+

573.30609

224.0

[M]-

573.30719

224.0

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

Ps(22:4(7z,10z,13z,16z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe