364380-96-1 (C47H90O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C47H90O6/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h44H,4-43H2,1-3H3/t44-/m0/s1

InChIKey

ZCHDZACIKMGEJU-SJARJILFSA-N

Compound name

[(2S)-3-dodecanoyloxy-2-hexadecanoyloxypropyl] hexadecanoate

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]+	751.681046	294.4
[M+Na]+	773.662988	298.7
[M-H]-	749.666494	279.5
[M+NH4]+	768.707593	301.2
[M+K]+	789.636928	304.7
[M+H-H2O]+	733.671030	295.4
[M+HCOO]-	795.671971	292.2
[M+CH3COO]-	809.687621	293.8
[M+Na-2H]-	771.648436	275.0
[M]+	750.67322142	295.6
[M]-	750.67431858	295.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.681046

294.4

[M+Na]+

773.662988

298.7

[M-H]-

749.666494

279.5

[M+NH4]+

768.707593

301.2

[M+K]+

789.636928

304.7

[M+H-H2O]+

733.671030

295.4

[M+HCOO]-

795.671971

292.2

[M+CH3COO]-

809.687621

293.8

[M+Na-2H]-

771.648436

275.0

[M]+

750.67322142

295.6

[M]-

750.67431858

295.6

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

364380-96-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe