PubChemLite - Ps(18:4(6z,9z,12z,15z)/0:0) (C24H40NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h3-4,6-7,9-10,12-13,21-22,26H,2,5,8,11,14-20,25H2,1H3,(H,28,29)(H,30,31)/b4-3-,7-6-,10-9-,13-12-/t21-,22+/m1/s1

InChIKey

AVZYBIVBKFHKKK-ZAFJSTQKSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]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]+	518.25138	216.7
[M+Na]+	540.23332	222.0
[M-H]-	516.23682	217.2
[M+NH4]+	535.27792	220.2
[M+K]+	556.20726	216.3
[M+H-H2O]+	500.24136	206.9
[M+HCOO]-	562.24230	219.7
[M+CH3COO]-	576.25795	237.9
[M+Na-2H]-	538.21877	202.6
[M]+	517.24355	210.1
[M]-	517.24465	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.25138

216.7

[M+Na]+

540.23332

222.0

[M-H]-

516.23682

217.2

[M+NH4]+

535.27792

220.2

[M+K]+

556.20726

216.3

[M+H-H2O]+

500.24136

206.9

[M+HCOO]-

562.24230

219.7

[M+CH3COO]-

576.25795

237.9

[M+Na-2H]-

538.21877

202.6

[M]+

517.24355

210.1

[M]-

517.24465

210.1

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)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe