PubChemLite - Pe-nme2(18:4(6z,9z,12z,15z)/22:1(13z)) (C47H84NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C47H84NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h8,10,14,16,19-21,25,29,31,45H,5-7,9,11-13,15,17-18,22-24,26-28,30,32-44H2,1-4H3,(H,51,52)/b10-8-,16-14-,21-19-,25-20-,31-29-

InChIKey

XPRMUJSAPKXQHJ-JXOZYIJPSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-13-enoate

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]+	822.60072	300.3
[M+Na]+	844.58266	306.0
[M-H]-	820.58616	294.2
[M+NH4]+	839.62726	310.9
[M+K]+	860.55660	309.4
[M+H-H2O]+	804.59070	292.0
[M+HCOO]-	866.59164	300.8
[M+CH3COO]-	880.60729	303.7
[M+Na-2H]-	842.56811	279.4
[M]+	821.59289	299.2
[M]-	821.59399	299.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

822.60072

300.3

[M+Na]+

844.58266

306.0

[M-H]-

820.58616

294.2

[M+NH4]+

839.62726

310.9

[M+K]+

860.55660

309.4

[M+H-H2O]+

804.59070

292.0

[M+HCOO]-

866.59164

300.8

[M+CH3COO]-

880.60729

303.7

[M+Na-2H]-

842.56811

279.4

[M]+

821.59289

299.2

[M]-

821.59399

299.2

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

Pe-nme2(18:4(6z,9z,12z,15z)/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe