PubChemLite - 84696-71-9 (C48H87N3O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(CCC)OC(=O)C(C1CC(NC(C1)(C)C)(C)C)C(C2CC(NC(C2)(C)C)(C)C)(C(=O)O)C(CC(=O)O)(C3CC(NC(C3)(C)C)(C)C)C(=O)O

InChI

InChI=1S/C48H87N3O8/c1-15-17-18-19-20-21-22-24-35(23-16-2)59-38(54)37(32-25-41(3,4)49-42(5,6)26-32)48(40(57)58,34-29-45(11,12)51-46(13,14)30-34)47(39(55)56,31-36(52)53)33-27-43(7,8)50-44(9,10)28-33/h32-35,37,49-51H,15-31H2,1-14H3,(H,52,53)(H,55,56)(H,57,58)

InChIKey

GAHIGLYNXRPURS-UHFFFAOYSA-N

Compound name

5-oxo-2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-5-tridecan-4-yloxypentane-1,2,3-tricarboxylic acid

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]+	834.65658	243.4
[M+Na]+	856.63852	248.9
[M-H]-	832.64202	241.5
[M+NH4]+	851.68312	273.9
[M+K]+	872.61246	225.1
[M+H-H2O]+	816.64656	224.3
[M+HCOO]-	878.64750	246.0
[M+CH3COO]-	892.66315	295.0
[M+Na-2H]-	854.62397	265.9
[M]+	833.64875	256.0
[M]-	833.64985	256.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

834.65658

243.4

[M+Na]+

856.63852

248.9

[M-H]-

832.64202

241.5

[M+NH4]+

851.68312

273.9

[M+K]+

872.61246

225.1

[M+H-H2O]+

816.64656

224.3

[M+HCOO]-

878.64750

246.0

[M+CH3COO]-

892.66315

295.0

[M+Na-2H]-

854.62397

265.9

[M]+

833.64875

256.0

[M]-

833.64985

256.0

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

84696-71-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe