PubChemLite - Pe(18:3(6z,9z,12z)/14:0) (C37H68NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,20-21,35H,3-10,12,14-15,18-19,22-34,38H2,1-2H3,(H,41,42)/b13-11-,17-16-,21-20-/t35-/m1/s1

InChIKey

AOEZPDXRJPPSMK-NBWIALERSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] (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]+	686.47554	264.8
[M+Na]+	708.45748	269.3
[M-H]-	684.46098	258.4
[M+NH4]+	703.50208	269.9
[M+K]+	724.43142	268.7
[M+H-H2O]+	668.46552	255.1
[M+HCOO]-	730.46646	267.6
[M+CH3COO]-	744.48211	276.5
[M+Na-2H]-	706.44293	245.6
[M]+	685.46771	260.6
[M]-	685.46881	260.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

686.47554

264.8

[M+Na]+

708.45748

269.3

[M-H]-

684.46098

258.4

[M+NH4]+

703.50208

269.9

[M+K]+

724.43142

268.7

[M+H-H2O]+

668.46552

255.1

[M+HCOO]-

730.46646

267.6

[M+CH3COO]-

744.48211

276.5

[M+Na-2H]-

706.44293

245.6

[M]+

685.46771

260.6

[M]-

685.46881

260.6

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)/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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