PubChemLite - Dg(21:0/a-21:0/0:0) (C45H88O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H88O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-38-44(47)49-41-43(40-46)50-45(48)39-36-33-30-27-24-21-18-17-19-22-25-28-31-34-37-42(3)5-2/h42-43,46H,4-41H2,1-3H3/t42?,43-/m0/s1

InChIKey

LTGRGBBMFSLQJX-ZZLFMUNJSA-N

Compound name

[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] henicosanoate

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]+	709.67043	286.0
[M+Na]+	731.65237	289.5
[M-H]-	707.65587	269.9
[M+NH4]+	726.69697	289.4
[M+K]+	747.62631	295.3
[M+H-H2O]+	691.66041	285.7
[M+HCOO]-	753.66135	281.9
[M+CH3COO]-	767.67700	286.0
[M+Na-2H]-	729.63782	266.4
[M]+	708.66260	285.7
[M]-	708.66370	285.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.67043

286.0

[M+Na]+

731.65237

289.5

[M-H]-

707.65587

269.9

[M+NH4]+

726.69697

289.4

[M+K]+

747.62631

295.3

[M+H-H2O]+

691.66041

285.7

[M+HCOO]-

753.66135

281.9

[M+CH3COO]-

767.67700

286.0

[M+Na-2H]-

729.63782

266.4

[M]+

708.66260

285.7

[M]-

708.66370

285.7

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

Dg(21:0/a-21:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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