PubChemLite - Pe(o-18:0/20:3(8z,11z,14z)) (C43H82NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,42H,3-10,12,14-16,18,20-21,23,25-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,24-22-/t42-/m1/s1

InChIKey

LZGIKQZCPKHHMV-NANSGXCVSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

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]+	756.59018	283.4
[M+Na]+	778.57212	286.2
[M-H]-	754.57562	271.7
[M+NH4]+	773.61672	285.7
[M+K]+	794.54606	288.2
[M+H-H2O]+	738.58016	272.3
[M+HCOO]-	800.58110	285.5
[M+CH3COO]-	814.59675	291.6
[M+Na-2H]-	776.55757	261.1
[M]+	755.58235	278.9
[M]-	755.58345	278.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

756.59018

283.4

[M+Na]+

778.57212

286.2

[M-H]-

754.57562

271.7

[M+NH4]+

773.61672

285.7

[M+K]+

794.54606

288.2

[M+H-H2O]+

738.58016

272.3

[M+HCOO]-

800.58110

285.5

[M+CH3COO]-

814.59675

291.6

[M+Na-2H]-

776.55757

261.1

[M]+

755.58235

278.9

[M]-

755.58345

278.9

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

Pe(o-18:0/20:3(8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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