PubChemLite - Ps(18:4(6z,9z,12z,15z)/14:1(9z)) (C38H64NO10P)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/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/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,34-35H,3-4,6,8-9,14-15,18-19,22-33,39H2,1-2H3,(H,42,43)(H,44,45)/b7-5-,12-10-,13-11-,17-16-,21-20-/t34-,35+/m1/s1

InChIKey

YUVCLPLTQJUHDO-OKVRORAUSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]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]+	726.43404	266.1
[M+Na]+	748.41598	271.2
[M-H]-	724.41948	265.5
[M+NH4]+	743.46058	274.6
[M+K]+	764.38992	270.6
[M+H-H2O]+	708.42402	256.7
[M+HCOO]-	770.42496	264.3
[M+CH3COO]-	784.44061	278.9
[M+Na-2H]-	746.40143	247.9
[M]+	725.42621	262.3
[M]-	725.42731	262.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

726.43404

266.1

[M+Na]+

748.41598

271.2

[M-H]-

724.41948

265.5

[M+NH4]+

743.46058

274.6

[M+K]+

764.38992

270.6

[M+H-H2O]+

708.42402

256.7

[M+HCOO]-

770.42496

264.3

[M+CH3COO]-

784.44061

278.9

[M+Na-2H]-

746.40143

247.9

[M]+

725.42621

262.3

[M]-

725.42731

262.3

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

Ps(18:4(6z,9z,12z,15z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe