PubChemLite - 84696-72-0 (C51H93N3O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C51H93N3O8/c1-18-20-21-22-23-24-25-27-38(26-19-2)62-41(57)40(35-28-44(3,4)52(15)45(5,6)29-35)51(43(60)61,37-32-48(11,12)54(17)49(13,14)33-37)50(42(58)59,34-39(55)56)36-30-46(7,8)53(16)47(9,10)31-36/h35-38,40H,18-34H2,1-17H3,(H,55,56)(H,58,59)(H,60,61)

InChIKey

VPOQXYQZFBITQK-UHFFFAOYSA-N

Compound name

5-oxo-2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-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]+	876.70358	285.7
[M+Na]+	898.68552	292.9
[M-H]-	874.68902	290.4
[M+NH4]+	893.73012	299.6
[M+K]+	914.65946	298.8
[M+H-H2O]+	858.69356	284.9
[M+HCOO]-	920.69450	289.8
[M+CH3COO]-	934.71015	310.6
[M+Na-2H]-	896.67097	273.0
[M]+	875.69575	289.5
[M]-	875.69685	289.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

876.70358

285.7

[M+Na]+

898.68552

292.9

[M-H]-

874.68902

290.4

[M+NH4]+

893.73012

299.6

[M+K]+

914.65946

298.8

[M+H-H2O]+

858.69356

284.9

[M+HCOO]-

920.69450

289.8

[M+CH3COO]-

934.71015

310.6

[M+Na-2H]-

896.67097

273.0

[M]+

875.69575

289.5

[M]-

875.69685

289.5

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

84696-72-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe