PubChemLite - Pe-nme2(15:0/20:2(11z,14z)) (C42H80NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C42H80NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3)4)38-48-41(44)34-32-30-28-26-24-18-16-14-12-10-8-6-2/h13,15,19-20,40H,5-12,14,16-18,21-39H2,1-4H3,(H,46,47)/b15-13-,20-19-

InChIKey

AQZMUAMGLNHYRT-SESCJMQFSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

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]+	758.56941	290.0
[M+Na]+	780.55135	294.7
[M-H]-	756.55485	283.3
[M+NH4]+	775.59595	299.7
[M+K]+	796.52529	297.4
[M+H-H2O]+	740.55939	282.0
[M+HCOO]-	802.56033	289.9
[M+CH3COO]-	816.57598	294.2
[M+Na-2H]-	778.53680	269.6
[M]+	757.56158	288.9
[M]-	757.56268	288.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

758.56941

290.0

[M+Na]+

780.55135

294.7

[M-H]-

756.55485

283.3

[M+NH4]+

775.59595

299.7

[M+K]+

796.52529

297.4

[M+H-H2O]+

740.55939

282.0

[M+HCOO]-

802.56033

289.9

[M+CH3COO]-

816.57598

294.2

[M+Na-2H]-

778.53680

269.6

[M]+

757.56158

288.9

[M]-

757.56268

288.9

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

Pe-nme2(15:0/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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