PubChemLite - Pe-nme(20:5(5z,8z,11z,14z,17z)/20:4(5z,8z,11z,14z)) (C46H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCNC

InChI

InChI=1S/C46H74NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6,8,12-15,18-21,24-27,30-33,44,47H,4-5,7,9-11,16-17,22-23,28-29,34-43H2,1-3H3,(H,50,51)/b8-6-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-

InChIKey

MPHRTZWAQBPVBE-IXUNGAKMSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	800.52248	288.6
[M+Na]+	822.50442	295.4
[M-H]-	798.50792	284.3
[M+NH4]+	817.54902	296.7
[M+K]+	838.47836	296.0
[M+H-H2O]+	782.51246	278.8
[M+HCOO]-	844.51340	293.7
[M+CH3COO]-	858.52905	293.8
[M+Na-2H]-	820.48987	268.8
[M]+	799.51465	285.0
[M]-	799.51575	285.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

800.52248

288.6

[M+Na]+

822.50442

295.4

[M-H]-

798.50792

284.3

[M+NH4]+

817.54902

296.7

[M+K]+

838.47836

296.0

[M+H-H2O]+

782.51246

278.8

[M+HCOO]-

844.51340

293.7

[M+CH3COO]-

858.52905

293.8

[M+Na-2H]-

820.48987

268.8

[M]+

799.51465

285.0

[M]-

799.51575

285.0

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

Pe-nme(20:5(5z,8z,11z,14z,17z)/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe