PubChemLite - Ps(22:6(4z,7z,10z,13z,16z,19z)/18:2(9z,12z)) (C46H74NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,25,27,31,33,42-43H,3-4,6,8-10,15-16,20,24,26,28-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,33-31-/t42-,43+/m1/s1

InChIKey

VVERZAZYIVOOPX-JCXXYJEVSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]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]+	832.51228	286.1
[M+Na]+	854.49422	291.6
[M-H]-	830.49772	284.9
[M+NH4]+	849.53882	295.4
[M+K]+	870.46816	292.9
[M+H-H2O]+	814.50226	276.1
[M+HCOO]-	876.50320	283.6
[M+CH3COO]-	890.51885	296.5
[M+Na-2H]-	852.47967	266.3
[M]+	831.50445	282.8
[M]-	831.50555	282.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

832.51228

286.1

[M+Na]+

854.49422

291.6

[M-H]-

830.49772

284.9

[M+NH4]+

849.53882

295.4

[M+K]+

870.46816

292.9

[M+H-H2O]+

814.50226

276.1

[M+HCOO]-

876.50320

283.6

[M+CH3COO]-

890.51885

296.5

[M+Na-2H]-

852.47967

266.3

[M]+

831.50445

282.8

[M]-

831.50555

282.8

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

Ps(22:6(4z,7z,10z,13z,16z,19z)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe