PubChemLite - Schembl31469171 (C61H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-33-26-23-20-17-14-11-8-5-2/h17,20,26,33,40,43,58H,4-16,18-19,21-25,27-32,34-39,41-42,44-57H2,1-3H3/b20-17-,33-26-,43-40-/t58-/m0/s1

InChIKey

GMEJJMCAXRRIOA-QQKBWDOYSA-N

Compound name

[(2S)-3-hexadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] tetracosanoate

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]+	941.85318	330.3
[M+Na]+	963.83512	334.1
[M-H]-	939.83862	312.7
[M+NH4]+	958.87972	338.0
[M+K]+	979.80906	344.4
[M+H-H2O]+	923.84316	330.2
[M+HCOO]-	985.84410	325.6
[M+CH3COO]-	999.85975	325.6
[M+Na-2H]-	961.82057	307.3
[M]+	940.84535	332.3
[M]-	940.84645	332.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

941.85318

330.3

[M+Na]+

963.83512

334.1

[M-H]-

939.83862

312.7

[M+NH4]+

958.87972

338.0

[M+K]+

979.80906

344.4

[M+H-H2O]+

923.84316

330.2

[M+HCOO]-

985.84410

325.6

[M+CH3COO]-

999.85975

325.6

[M+Na-2H]-

961.82057

307.3

[M]+

940.84535

332.3

[M]-

940.84645

332.3

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

Schembl31469171

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe