PubChemLite - Ps(20:0/18:2(9z,12z)) (C44H82NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=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/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,40-41H,3-11,13,15-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/b14-12-,21-18-/t40-,41+/m1/s1

InChIKey

MBVNMGSYVTUTBM-NRHJZCGCSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]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]+	816.57488	290.9
[M+Na]+	838.55682	294.0
[M+NH4]+	833.60142	297.6
[M+K]+	854.53076	295.9
[M-H]-	814.56032	284.8
[M+Na-2H]-	836.54227	290.6
[M]+	815.56705	290.9
[M]-	815.56815	290.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

816.57488

290.9

[M+Na]+

838.55682

294.0

[M+NH4]+

833.60142

297.6

[M+K]+

854.53076

295.9

[M-H]-

814.56032

284.8

[M+Na-2H]-

836.54227

290.6

[M]+

815.56705

290.9

[M]-

815.56815

290.9

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

Ps(20:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe