PubChemLite - Ps(18:3(6z,9z,12z)/22:6(4z,7z,10z,13z,16z,19z)) (C46H72NO10P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)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/C46H72NO10P/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/h5,7,11-14,17-19,21-23,26-29,32,34,42-43H,3-4,6,8-10,15-16,20,24-25,30-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t42-,43+/m1/s1

InChIKey

DWGZNFYMRBTUGO-HZEQEEQSSA-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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]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]+	830.49668	284.6
[M+Na]+	852.47862	290.7
[M-H]-	828.48212	284.2
[M+NH4]+	847.52322	294.3
[M+K]+	868.45256	291.5
[M+H-H2O]+	812.48666	274.7
[M+HCOO]-	874.48760	283.0
[M+CH3COO]-	888.50325	295.4
[M+Na-2H]-	850.46407	265.3
[M]+	829.48885	281.1
[M]-	829.48995	281.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

830.49668

284.6

[M+Na]+

852.47862

290.7

[M-H]-

828.48212

284.2

[M+NH4]+

847.52322

294.3

[M+K]+

868.45256

291.5

[M+H-H2O]+

812.48666

274.7

[M+HCOO]-

874.48760

283.0

[M+CH3COO]-

888.50325

295.4

[M+Na-2H]-

850.46407

265.3

[M]+

829.48885

281.1

[M]-

829.48995

281.1

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

Ps(18:3(6z,9z,12z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe