PubChemLite - Ps(18:4(6z,9z,12z,15z)/15:0) (C39H68NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=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/C39H68NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21-22,35-36H,3-4,6,8-10,12,14-16,19-20,23-34,40H2,1-2H3,(H,43,44)(H,45,46)/b7-5-,13-11-,18-17-,22-21-/t35-,36+/m1/s1

InChIKey

YOCWJJMSKYCQIC-YAQOKZIDSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-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]+	742.46535	271.1
[M+Na]+	764.44729	275.4
[M-H]-	740.45079	269.2
[M+NH4]+	759.49189	279.2
[M+K]+	780.42123	275.7
[M+H-H2O]+	724.45533	261.6
[M+HCOO]-	786.45627	268.0
[M+CH3COO]-	800.47192	282.8
[M+Na-2H]-	762.43274	252.0
[M]+	741.45752	267.6
[M]-	741.45862	267.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

742.46535

271.1

[M+Na]+

764.44729

275.4

[M-H]-

740.45079

269.2

[M+NH4]+

759.49189

279.2

[M+K]+

780.42123

275.7

[M+H-H2O]+

724.45533

261.6

[M+HCOO]-

786.45627

268.0

[M+CH3COO]-

800.47192

282.8

[M+Na-2H]-

762.43274

252.0

[M]+

741.45752

267.6

[M]-

741.45862

267.6

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)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe