PubChemLite - Schembl31469132 (C58H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C58H112O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-34-37-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-23-20-17-14-11-8-5-2/h55H,4-54H2,1-3H3/t55-/m0/s1

InChIKey

YXDKOOSZYHYDRY-GNFJTHHVSA-N

Compound name

[(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] 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]+	905.85318	328.2
[M+Na]+	927.83512	330.7
[M-H]-	903.83862	309.2
[M+NH4]+	922.87972	335.0
[M+K]+	943.80906	341.1
[M+H-H2O]+	887.84316	328.2
[M+HCOO]-	949.84410	322.0
[M+CH3COO]-	963.85975	321.2
[M+Na-2H]-	925.82057	304.7
[M]+	904.84535	330.4
[M]-	904.84645	330.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.85318

328.2

[M+Na]+

927.83512

330.7

[M-H]-

903.83862

309.2

[M+NH4]+

922.87972

335.0

[M+K]+

943.80906

341.1

[M+H-H2O]+

887.84316

328.2

[M+HCOO]-

949.84410

322.0

[M+CH3COO]-

963.85975

321.2

[M+Na-2H]-

925.82057

304.7

[M]+

904.84535

330.4

[M]-

904.84645

330.4

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

Schembl31469132

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe