CID 9689081

4-br-2-(2-((tetradecanoylamino)acetyl)carbohydrazonoyl)phenyl 2-chlorobenzoate

Structural Information

Molecular Formula
C30H39BrClN3O4
SMILES
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/C1=C(C=CC(=C1)Br)OC(=O)C2=CC=CC=C2Cl
InChI
InChI=1S/C30H39BrClN3O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-28(36)33-22-29(37)35-34-21-23-20-24(31)18-19-27(23)39-30(38)25-15-13-14-16-26(25)32/h13-16,18-21H,2-12,17,22H2,1H3,(H,33,36)(H,35,37)/b34-21+
InChIKey
UOMPVMFKKGHHCW-KEIPNQJHSA-N
Compound name
[4-bromo-2-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.1813 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.18858 243.8
[M+Na]+ 642.17052 247.0
[M-H]- 618.17402 251.0
[M+NH4]+ 637.21512 250.0
[M+K]+ 658.14446 231.9
[M+H-H2O]+ 602.17856 237.8
[M+HCOO]- 664.17950 258.4
[M+CH3COO]- 678.19515 263.2
[M+Na-2H]- 640.15597 240.2
[M]+ 619.18075 269.5
[M]- 619.18185 269.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.