PubChemLite - 1-hexadecanoyl-2-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phosphate (C39H69O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H2,42,43,44)/b13-11-,18-17-,22-20-,28-26-/t37-/m1/s1

InChIKey

SPYWWYSOADUXOQ-YABMZCMSSA-N

Compound name

[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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]+	697.48028	267.7
[M+Na]+	719.46222	269.8
[M+NH4]+	714.50682	271.5
[M+K]+	735.43616	270.2
[M-H]-	695.46572	258.1
[M+Na-2H]-	717.44767	267.8
[M]+	696.47245	266.1
[M]-	696.47355	266.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.48028

267.7

[M+Na]+

719.46222

269.8

[M+NH4]+

714.50682

271.5

[M+K]+

735.43616

270.2

[M-H]-

695.46572

258.1

[M+Na-2H]-

717.44767

267.8

[M]+

696.47245

266.1

[M]-

696.47355

266.1

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

1-hexadecanoyl-2-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe