PubChemLite - Ps(18:4(6z,9z,12z,15z)/20:5(5z,8z,11z,14z,17z)) (C44H68NO10P)

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)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C44H68NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27-28,30,40-41H,3-4,9-10,15-16,20,23,26,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t40-,41+/m1/s1

InChIKey

KKMKLQVYCNFAQB-OCPULVADSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-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]+	802.46535	278.6
[M+Na]+	824.44729	285.0
[M-H]-	800.45079	279.0
[M+NH4]+	819.49189	288.3
[M+K]+	840.42123	285.0
[M+H-H2O]+	784.45533	268.8
[M+HCOO]-	846.45627	277.7
[M+CH3COO]-	860.47192	290.1
[M+Na-2H]-	822.43274	260.0
[M]+	801.45752	274.7
[M]-	801.45862	274.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

802.46535

278.6

[M+Na]+

824.44729

285.0

[M-H]-

800.45079

279.0

[M+NH4]+

819.49189

288.3

[M+K]+

840.42123

285.0

[M+H-H2O]+

784.45533

268.8

[M+HCOO]-

846.45627

277.7

[M+CH3COO]-

860.47192

290.1

[M+Na-2H]-

822.43274

260.0

[M]+

801.45752

274.7

[M]-

801.45862

274.7

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe