PubChemLite - 85099-50-9 (C39H72N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCOC(=O)CCN1C(=O)C2(CC(NC(C2)(C)C)(C)C)OC13CCCCCCCCCCC3

InChI

InChI=1S/C39H72N2O4/c1-6-7-8-9-10-11-12-13-17-20-23-26-31-44-34(42)27-30-41-35(43)38(32-36(2,3)40-37(4,5)33-38)45-39(41)28-24-21-18-15-14-16-19-22-25-29-39/h40H,6-33H2,1-5H3

InChIKey

OLBWDGJTEXRJLY-UHFFFAOYSA-N

Compound name

tetradecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate

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]+	633.55648	258.7
[M+Na]+	655.53842	254.4
[M-H]-	631.54192	255.7
[M+NH4]+	650.58302	262.3
[M+K]+	671.51236	250.8
[M+H-H2O]+	615.54646	252.5
[M+HCOO]-	677.54740	257.5
[M+CH3COO]-	691.56305	257.6
[M+Na-2H]-	653.52387	248.5
[M]+	632.54865	252.4
[M]-	632.54975	252.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.55648

258.7

[M+Na]+

655.53842

254.4

[M-H]-

631.54192

255.7

[M+NH4]+

650.58302

262.3

[M+K]+

671.51236

250.8

[M+H-H2O]+

615.54646

252.5

[M+HCOO]-

677.54740

257.5

[M+CH3COO]-

691.56305

257.6

[M+Na-2H]-

653.52387

248.5

[M]+

632.54865

252.4

[M]-

632.54975

252.4

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

85099-50-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe