PubChemLite - Ps(22:0/18:2(9z,12z)) (C46H86NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H86NO10P/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/h12,14,18,23,42-43H,3-11,13,15-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/b14-12-,23-18-/t42-,43+/m1/s1

InChIKey

SQHCYMMQODRUKO-RLOSBBMUSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-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]+	844.60622	297.4
[M+Na]+	866.58816	300.2
[M+NH4]+	861.63276	304.0
[M+K]+	882.56210	302.5
[M-H]-	842.59166	290.6
[M+Na-2H]-	864.57361	296.4
[M]+	843.59839	297.2
[M]-	843.59949	297.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

844.60622

297.4

[M+Na]+

866.58816

300.2

[M+NH4]+

861.63276

304.0

[M+K]+

882.56210

302.5

[M-H]-

842.59166

290.6

[M+Na-2H]-

864.57361

296.4

[M]+

843.59839

297.2

[M]-

843.59949

297.2

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

Ps(22:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe