PubChemLite - Pe-nme2(18:2(9z,12z)/16:0) (C41H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C41H78NO8P/c1-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3)4)50-41(44)34-32-30-28-26-24-21-18-16-14-12-10-8-6-2/h13,15,19-20,39H,5-12,14,16-18,21-38H2,1-4H3,(H,45,46)/b15-13-,20-19-

InChIKey

CGRDQNYBTYCYNU-SESCJMQFSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-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]+	744.55378	286.8
[M+Na]+	766.53572	291.6
[M-H]-	742.53922	280.4
[M+NH4]+	761.58032	296.5
[M+K]+	782.50966	293.9
[M+H-H2O]+	726.54376	278.9
[M+HCOO]-	788.54470	287.0
[M+CH3COO]-	802.56035	291.6
[M+Na-2H]-	764.52117	266.7
[M]+	743.54595	285.6
[M]-	743.54705	285.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

744.55378

286.8

[M+Na]+

766.53572

291.6

[M-H]-

742.53922

280.4

[M+NH4]+

761.58032

296.5

[M+K]+

782.50966

293.9

[M+H-H2O]+

726.54376

278.9

[M+HCOO]-

788.54470

287.0

[M+CH3COO]-

802.56035

291.6

[M+Na-2H]-

764.52117

266.7

[M]+

743.54595

285.6

[M]-

743.54705

285.6

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

Pe-nme2(18:2(9z,12z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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