PubChemLite - Dg(a-25:0/a-25:0/0:0) (C53H104O5)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C53H104O5/c1-5-49(3)43-39-35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-41-45-52(55)57-48-51(47-54)58-53(56)46-42-38-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-40-44-50(4)6-2/h49-51,54H,5-48H2,1-4H3/t49?,50?,51-/m0/s1

InChIKey

KTEUGLRDKSQHDS-WBJJBJBOSA-N

Compound name

[(2S)-3-hydroxy-2-(22-methyltetracosanoyloxy)propyl] 22-methyltetracosanoate

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]+	821.79568	310.1
[M+Na]+	843.77762	312.8
[M-H]-	819.78112	292.7
[M+NH4]+	838.82222	315.1
[M+K]+	859.75156	322.4
[M+H-H2O]+	803.78566	309.7
[M+HCOO]-	865.78660	300.7
[M+CH3COO]-	879.80225	307.0
[M+Na-2H]-	841.76307	288.2
[M]+	820.78785	310.5
[M]-	820.78895	310.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.79568

310.1

[M+Na]+

843.77762

312.8

[M-H]-

819.78112

292.7

[M+NH4]+

838.82222

315.1

[M+K]+

859.75156

322.4

[M+H-H2O]+

803.78566

309.7

[M+HCOO]-

865.78660

300.7

[M+CH3COO]-

879.80225

307.0

[M+Na-2H]-

841.76307

288.2

[M]+

820.78785

310.5

[M]-

820.78895

310.5

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

Dg(a-25:0/a-25:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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