PubChemLite - Pa(20:4(5z,8z,11z,14z)/22:0) (C45H81O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O

InChI

InChI=1S/C45H81O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,43H,3-11,13,15-17,19,21-24,26,28-30,32,34-42H2,1-2H3,(H2,48,49,50)/b14-12-,20-18-,27-25-,33-31-/t43-/m1/s1

InChIKey

HBVMTCTVYSYQHG-FKKIPMTRSA-N

Compound name

[(2R)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate

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]+	781.57418	285.8
[M+Na]+	803.55612	287.6
[M-H]-	779.55962	275.0
[M+NH4]+	798.60072	290.8
[M+K]+	819.53006	291.3
[M+H-H2O]+	763.56416	275.7
[M+HCOO]-	825.56510	287.4
[M+CH3COO]-	839.58075	289.8
[M+Na-2H]-	801.54157	263.8
[M]+	780.56635	284.1
[M]-	780.56745	284.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.57418

285.8

[M+Na]+

803.55612

287.6

[M-H]-

779.55962

275.0

[M+NH4]+

798.60072

290.8

[M+K]+

819.53006

291.3

[M+H-H2O]+

763.56416

275.7

[M+HCOO]-

825.56510

287.4

[M+CH3COO]-

839.58075

289.8

[M+Na-2H]-

801.54157

263.8

[M]+

780.56635

284.1

[M]-

780.56745

284.1

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

Pa(20:4(5z,8z,11z,14z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe