PubChemLite - Schembl22419039 (C40H68O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C40H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(42)44-37-38(36-41)45-40(43)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,28,30,38,41H,3-10,12,14-16,19,22,24,26-27,29,31-37H2,1-2H3/b13-11-,18-17-,21-20-,25-23-,30-28-/t38-/m0/s1

InChIKey

MFUZLCKTCGRZIB-RBJSXUBZSA-N

Compound name

[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-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]+	629.51393	261.4
[M+Na]+	651.49587	263.8
[M+NH4]+	646.54047	261.8
[M+K]+	667.46981	263.8
[M-H]-	627.49937	249.1
[M+Na-2H]-	649.48132	261.0
[M]+	628.50610	258.6
[M]-	628.50720	258.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.51393

261.4

[M+Na]+

651.49587

263.8

[M+NH4]+

646.54047

261.8

[M+K]+

667.46981

263.8

[M-H]-

627.49937

249.1

[M+Na-2H]-

649.48132

261.0

[M]+

628.50610

258.6

[M]-

628.50720

258.6

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

Schembl22419039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe