PubChemLite - Ps(18:2(9z,12z)/21:0) (C45H84NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,41-42H,3-11,13,15-17,19-21,23-40,46H2,1-2H3,(H,49,50)(H,51,52)/b14-12-,22-18-/t41-,42+/m1/s1

InChIKey

ILHYROZGYZXGAH-SRTXAPAFSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(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]+	830.59058	293.9
[M+Na]+	852.57252	295.9
[M-H]-	828.57602	288.0
[M+NH4]+	847.61712	301.2
[M+K]+	868.54646	299.6
[M+H-H2O]+	812.58056	283.6
[M+HCOO]-	874.58150	286.7
[M+CH3COO]-	888.59715	300.6
[M+Na-2H]-	850.55797	271.4
[M]+	829.58275	291.6
[M]-	829.58385	291.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

830.59058

293.9

[M+Na]+

852.57252

295.9

[M-H]-

828.57602

288.0

[M+NH4]+

847.61712

301.2

[M+K]+

868.54646

299.6

[M+H-H2O]+

812.58056

283.6

[M+HCOO]-

874.58150

286.7

[M+CH3COO]-

888.59715

300.6

[M+Na-2H]-

850.55797

271.4

[M]+

829.58275

291.6

[M]-

829.58385

291.6

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

Ps(18:2(9z,12z)/21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe