PubChemLite - Pe(18:3(6z,9z,12z)/13:0) (C36H66NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C36H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-20-14-12-10-8-6-4-2/h11,13,16-17,19,21,34H,3-10,12,14-15,18,20,22-33,37H2,1-2H3,(H,40,41)/b13-11-,17-16-,21-19-/t34-/m1/s1

InChIKey

DVGCWJWWRZDKCT-MZTBMDAMSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-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]+	672.45988	261.5
[M+Na]+	694.44182	266.2
[M-H]-	670.44532	255.5
[M+NH4]+	689.48642	266.6
[M+K]+	710.41576	265.2
[M+H-H2O]+	654.44986	251.9
[M+HCOO]-	716.45080	264.7
[M+CH3COO]-	730.46645	273.8
[M+Na-2H]-	692.42727	242.8
[M]+	671.45205	257.2
[M]-	671.45315	257.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.45988

261.5

[M+Na]+

694.44182

266.2

[M-H]-

670.44532

255.5

[M+NH4]+

689.48642

266.6

[M+K]+

710.41576

265.2

[M+H-H2O]+

654.44986

251.9

[M+HCOO]-

716.45080

264.7

[M+CH3COO]-

730.46645

273.8

[M+Na-2H]-

692.42727

242.8

[M]+

671.45205

257.2

[M]-

671.45315

257.2

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

Pe(18:3(6z,9z,12z)/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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