PubChemLite - 18:0/15-kete-pe (C43H76NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H76NO9P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-24-21-18-15-16-19-22-25-29-33-40(45)32-28-6-4-2/h15-16,21-22,24-25,29,33,41H,3-14,17-20,23,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b16-15-,24-21-,25-22-,33-29+/t41-/m1/s1

InChIKey

YPSYMUMQRVUERI-CVXAVEKGSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-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]+	782.53304	283.0
[M+Na]+	804.51498	287.7
[M-H]-	780.51848	278.0
[M+NH4]+	799.55958	291.1
[M+K]+	820.48892	289.1
[M+H-H2O]+	764.52302	273.6
[M+HCOO]-	826.52396	282.6
[M+CH3COO]-	840.53961	293.0
[M+Na-2H]-	802.50043	262.8
[M]+	781.52521	280.1
[M]-	781.52631	280.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

782.53304

283.0

[M+Na]+

804.51498

287.7

[M-H]-

780.51848

278.0

[M+NH4]+

799.55958

291.1

[M+K]+

820.48892

289.1

[M+H-H2O]+

764.52302

273.6

[M+HCOO]-

826.52396

282.6

[M+CH3COO]-

840.53961

293.0

[M+Na-2H]-

802.50043

262.8

[M]+

781.52521

280.1

[M]-

781.52631

280.1

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

18:0/15-kete-pe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe