PubChemLite - Ps(20:5(5z,8z,11z,14z,17z)/14:0) (C40H68NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C40H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23,25,36-37H,3-4,6,8-10,12,14-15,18,21-22,24,26-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,13-11-,17-16-,20-19-,25-23-/t36-,37+/m1/s1

InChIKey

WSAZFARAOHYZPA-DJNFSGNCSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]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]+	754.46535	272.5
[M+Na]+	776.44729	277.2
[M-H]-	752.45079	271.1
[M+NH4]+	771.49189	280.9
[M+K]+	792.42123	277.4
[M+H-H2O]+	736.45533	262.9
[M+HCOO]-	798.45627	269.8
[M+CH3COO]-	812.47192	284.2
[M+Na-2H]-	774.43274	253.5
[M]+	753.45752	268.9
[M]-	753.45862	268.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

754.46535

272.5

[M+Na]+

776.44729

277.2

[M-H]-

752.45079

271.1

[M+NH4]+

771.49189

280.9

[M+K]+

792.42123

277.4

[M+H-H2O]+

736.45533

262.9

[M+HCOO]-

798.45627

269.8

[M+CH3COO]-

812.47192

284.2

[M+Na-2H]-

774.43274

253.5

[M]+

753.45752

268.9

[M]-

753.45862

268.9

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

Ps(20:5(5z,8z,11z,14z,17z)/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe