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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H88O5/c1-41(2)35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37-44(47)49-40-43(39-46)50-45(48)38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-42(3)4/h41-43,46H,5-40H2,1-4H3/t43-/m0/s1

InChIKey

WHTCIJMQROCMJE-QLKFWGTOSA-N

Compound name

[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 19-methylicosanoate

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	285.1
[M+Na]+	731.65237	289.2
[M-H]-	707.65587	270.6
[M+NH4]+	726.69697	290.2
[M+K]+	747.62631	295.5
[M+H-H2O]+	691.66041	285.5
[M+HCOO]-	753.66135	278.7
[M+CH3COO]-	767.67700	286.6
[M+Na-2H]-	729.63782	266.3
[M]+	708.66260	285.0
[M]-	708.66370	285.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.67043

285.1

[M+Na]+

731.65237

289.2

[M-H]-

707.65587

270.6

[M+NH4]+

726.69697

290.2

[M+K]+

747.62631

295.5

[M+H-H2O]+

691.66041

285.5

[M+HCOO]-

753.66135

278.7

[M+CH3COO]-

767.67700

286.6

[M+Na-2H]-

729.63782

266.3

[M]+

708.66260

285.0

[M]-

708.66370

285.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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