PubChemLite - Ps(15:0/20:2(11z,14z)) (C41H76NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C41H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,37-38H,3-10,12,14-16,19-36,42H2,1-2H3,(H,45,46)(H,47,48)/b13-11-,18-17-/t37-,38+/m1/s1

InChIKey

XPBBWSROBWCHFF-CAWRKHGTSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-pentadecanoyloxypropoxy]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]+	774.52798	281.4
[M+Na]+	796.50992	284.1
[M-H]-	772.51342	277.1
[M+NH4]+	791.55452	288.8
[M+K]+	812.48386	286.2
[M+H-H2O]+	756.51796	271.5
[M+HCOO]-	818.51890	275.7
[M+CH3COO]-	832.53455	290.3
[M+Na-2H]-	794.49537	260.5
[M]+	773.52015	278.5
[M]-	773.52125	278.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

774.52798

281.4

[M+Na]+

796.50992

284.1

[M-H]-

772.51342

277.1

[M+NH4]+

791.55452

288.8

[M+K]+

812.48386

286.2

[M+H-H2O]+

756.51796

271.5

[M+HCOO]-

818.51890

275.7

[M+CH3COO]-

832.53455

290.3

[M+Na-2H]-

794.49537

260.5

[M]+

773.52015

278.5

[M]-

773.52125

278.5

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

Ps(15:0/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe