PubChemLite - Tridocosyl citrate (C72H140O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCCCCCCCCCC)(C(=O)OCCCCCCCCCCCCCCCCCCCCCC)O

InChI

InChI=1S/C72H140O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-77-69(73)67-72(76,71(75)79-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)68-70(74)78-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h76H,4-68H2,1-3H3

InChIKey

HITKLFKAGHPBFY-UHFFFAOYSA-N

Compound name

tridocosyl 2-hydroxypropane-1,2,3-tricarboxylate

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]+	1118.0672	362.9
[M+Na]+	1140.0491	361.0
[M-H]-	1116.0526	340.3
[M+NH4]+	1135.0937	368.3
[M+K]+	1156.0231	378.0
[M+H-H2O]+	1100.0572	358.7
[M+HCOO]-	1162.0581	353.6
[M+CH3COO]-	1176.0738	352.2
[M+Na-2H]-	1138.0346	334.0
[M]+	1117.0594	368.6
[M]-	1117.0604	368.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1118.0672

362.9

[M+Na]+

1140.0491

361.0

[M-H]-

1116.0526

340.3

[M+NH4]+

1135.0937

368.3

[M+K]+

1156.0231

378.0

[M+H-H2O]+

1100.0572

358.7

[M+HCOO]-

1162.0581

353.6

[M+CH3COO]-

1176.0738

352.2

[M+Na-2H]-

1138.0346

334.0

[M]+

1117.0594

368.6

[M]-

1117.0604

368.6

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

Tridocosyl citrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe