PubChemLite - 68588-50-1 (C33H51ClN2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)NC(=O)CC(=O)C(C)(C)C)Cl)NC(=O)CC(=O)C(C)(C)C

InChI

InChI=1S/C33H51ClN2O6/c1-8-9-10-11-12-13-14-15-16-17-18-42-31(41)23-19-24(35-28(39)21-26(37)32(2,3)4)30(34)25(20-23)36-29(40)22-27(38)33(5,6)7/h19-20H,8-18,21-22H2,1-7H3,(H,35,39)(H,36,40)

InChIKey

YXVUOBYQSNUQSZ-UHFFFAOYSA-N

Compound name

dodecyl 4-chloro-3,5-bis[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate

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]+	607.35085	234.1
[M+Na]+	629.33279	246.5
[M-H]-	605.33629	240.5
[M+NH4]+	624.37739	246.2
[M+K]+	645.30673	245.1
[M+H-H2O]+	589.34083	233.7
[M+HCOO]-	651.34177	241.0
[M+CH3COO]-	665.35742	268.8
[M+Na-2H]-	627.31824	224.9
[M]+	606.34302	235.9
[M]-	606.34412	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.35085

234.1

[M+Na]+

629.33279

246.5

[M-H]-

605.33629

240.5

[M+NH4]+

624.37739

246.2

[M+K]+

645.30673

245.1

[M+H-H2O]+

589.34083

233.7

[M+HCOO]-

651.34177

241.0

[M+CH3COO]-

665.35742

268.8

[M+Na-2H]-

627.31824

224.9

[M]+

606.34302

235.9

[M]-

606.34412

235.9

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

68588-50-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe