PubChemLite - Pe(p-16:0/18:4(6z,9z,12z,15z)) (C39H70NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C39H70NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,31,34,38H,3-4,6,8-10,12,14-16,18,20-21,23,25-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b7-5-,13-11-,19-17-,24-22-,34-31-/t38-/m1/s1

InChIKey

RPIOMMNBCCDDPN-AZQXHMFSSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

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]+	696.49628	266.5
[M+Na]+	718.47822	271.3
[M-H]-	694.48172	258.0
[M+NH4]+	713.52282	269.6
[M+K]+	734.45216	270.7
[M+H-H2O]+	678.48626	256.0
[M+HCOO]-	740.48720	271.9
[M+CH3COO]-	754.50285	278.4
[M+Na-2H]-	716.46367	246.9
[M]+	695.48845	261.4
[M]-	695.48955	261.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

696.49628

266.5

[M+Na]+

718.47822

271.3

[M-H]-

694.48172

258.0

[M+NH4]+

713.52282

269.6

[M+K]+

734.45216

270.7

[M+H-H2O]+

678.48626

256.0

[M+HCOO]-

740.48720

271.9

[M+CH3COO]-

754.50285

278.4

[M+Na-2H]-

716.46367

246.9

[M]+

695.48845

261.4

[M]-

695.48955

261.4

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

Pe(p-16:0/18:4(6z,9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe