PubChemLite - Pa(15:0/20:5(5z,8z,11z,14z,17z)) (C38H65O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C38H65O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,25,27,36H,3-4,6,8-10,12,14-16,19,22-24,26,28-35H2,1-2H3,(H2,41,42,43)/b7-5-,13-11-,18-17-,21-20-,27-25-/t36-/m1/s1

InChIKey

HDINUPBXNSESFZ-ULMKCGBXSA-N

Compound name

[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	681.44898	261.4
[M+Na]+	703.43092	265.1
[M-H]-	679.43442	254.2
[M+NH4]+	698.47552	266.9
[M+K]+	719.40486	265.4
[M+H-H2O]+	663.43896	252.1
[M+HCOO]-	725.43990	266.6
[M+CH3COO]-	739.45555	269.7
[M+Na-2H]-	701.41637	242.7
[M]+	680.44115	258.9
[M]-	680.44225	258.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.44898

261.4

[M+Na]+

703.43092

265.1

[M-H]-

679.43442

254.2

[M+NH4]+

698.47552

266.9

[M+K]+

719.40486

265.4

[M+H-H2O]+

663.43896

252.1

[M+HCOO]-

725.43990

266.6

[M+CH3COO]-

739.45555

269.7

[M+Na-2H]-

701.41637

242.7

[M]+

680.44115

258.9

[M]-

680.44225

258.9

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

Pa(15:0/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe