PubChemLite - Pe(18:3(9z,12z,15z)/16:0) (C39H72NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN

InChI

InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37H,3-4,6,8-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b7-5-,13-11-,18-17-/t37-/m1/s1

InChIKey

IHCVKHJRABJBRO-WSQRTPJYSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-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]+	714.50688	271.3
[M+Na]+	736.48882	275.5
[M-H]-	712.49232	264.1
[M+NH4]+	731.53342	276.4
[M+K]+	752.46276	275.7
[M+H-H2O]+	696.49686	261.4
[M+HCOO]-	758.49780	273.3
[M+CH3COO]-	772.51345	281.9
[M+Na-2H]-	734.47427	251.4
[M]+	713.49905	267.2
[M]-	713.50015	267.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

714.50688

271.3

[M+Na]+

736.48882

275.5

[M-H]-

712.49232

264.1

[M+NH4]+

731.53342

276.4

[M+K]+

752.46276

275.7

[M+H-H2O]+

696.49686

261.4

[M+HCOO]-

758.49780

273.3

[M+CH3COO]-

772.51345

281.9

[M+Na-2H]-

734.47427

251.4

[M]+

713.49905

267.2

[M]-

713.50015

267.2

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

Pe(18:3(9z,12z,15z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe