PubChemLite - Dg(24:0/24:0/0:0) (C51H100O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C51H100O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(53)55-48-49(47-52)56-51(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h49,52H,3-48H2,1-2H3/t49-/m0/s1

InChIKey

VMBHVRBCFKYCLJ-GGCSAXROSA-N

Compound name

[(2S)-3-hydroxy-2-tetracosanoyloxypropyl] 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]+	793.76438	305.7
[M+Na]+	815.74632	307.6
[M-H]-	791.74982	285.8
[M+NH4]+	810.79092	307.4
[M+K]+	831.72026	315.4
[M+H-H2O]+	775.75436	304.2
[M+HCOO]-	837.75530	301.8
[M+CH3COO]-	851.77095	300.9
[M+Na-2H]-	813.73177	283.1
[M]+	792.75655	305.4
[M]-	792.75765	305.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.76438

305.7

[M+Na]+

815.74632

307.6

[M-H]-

791.74982

285.8

[M+NH4]+

810.79092

307.4

[M+K]+

831.72026

315.4

[M+H-H2O]+

775.75436

304.2

[M+HCOO]-

837.75530

301.8

[M+CH3COO]-

851.77095

300.9

[M+Na-2H]-

813.73177

283.1

[M]+

792.75655

305.4

[M]-

792.75765

305.4

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

Dg(24:0/24:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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