PubChemLite - Schembl30555667 (C54H94O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C54H94O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-32-23-20-17-14-11-8-5-2/h16,19,24-25,27-28,30,33,38,41,51H,4-15,17-18,20-23,26,29,31-32,34-37,39-40,42-50H2,1-3H3/b19-16-,25-24-,28-27-,33-30-,41-38-/t51-/m0/s1

InChIKey

FSOJDGOOPUFQTE-KCKPTAAPSA-N

Compound name

[(2S)-2-pentadecanoyloxy-3-tetradecanoyloxypropyl] (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]+	839.71228	306.0
[M+Na]+	861.69422	312.2
[M-H]-	837.69772	292.6
[M+NH4]+	856.73882	314.3
[M+K]+	877.66816	318.6
[M+H-H2O]+	821.70226	306.6
[M+HCOO]-	883.70320	305.5
[M+CH3COO]-	897.71885	306.4
[M+Na-2H]-	859.67967	286.5
[M]+	838.70445	306.7
[M]-	838.70555	306.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

839.71228

306.0

[M+Na]+

861.69422

312.2

[M-H]-

837.69772

292.6

[M+NH4]+

856.73882

314.3

[M+K]+

877.66816

318.6

[M+H-H2O]+

821.70226

306.6

[M+HCOO]-

883.70320

305.5

[M+CH3COO]-

897.71885

306.4

[M+Na-2H]-

859.67967

286.5

[M]+

838.70445

306.7

[M]-

838.70555

306.7

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

Schembl30555667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe