PubChemLite - Ps(p-18:0/22:0) (C46H90NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H90NO9P/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/h37,39,43-44H,3-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/b39-37-/t43-,44+/m1/s1

InChIKey

IQDGBOZPOYBNGJ-ZJLVNTSXSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-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]+	832.64258	297.9
[M+Na]+	854.62452	298.4
[M-H]-	830.62802	287.9
[M+NH4]+	849.66912	302.2
[M+K]+	870.59846	303.2
[M+H-H2O]+	814.63256	286.7
[M+HCOO]-	876.63350	291.1
[M+CH3COO]-	890.64915	303.3
[M+Na-2H]-	852.60997	273.8
[M]+	831.63475	294.9
[M]-	831.63585	294.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

832.64258

297.9

[M+Na]+

854.62452

298.4

[M-H]-

830.62802

287.9

[M+NH4]+

849.66912

302.2

[M+K]+

870.59846

303.2

[M+H-H2O]+

814.63256

286.7

[M+HCOO]-

876.63350

291.1

[M+CH3COO]-

890.64915

303.3

[M+Na-2H]-

852.60997

273.8

[M]+

831.63475

294.9

[M]-

831.63585

294.9

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

Ps(p-18:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe