CID 51060547

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

Structural Information

Molecular Formula
C31H42BrN3O4
SMILES
CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C/C1=C(C=CC(=C1)Br)OC(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C31H42BrN3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-29(36)33-23-30(37)35-34-22-26-21-27(32)19-20-28(26)39-31(38)25-17-15-24(2)16-18-25/h15-22H,3-14,23H2,1-2H3,(H,33,36)(H,35,37)/b34-22+
InChIKey
COOPRKYJGUZYRI-PPOKSSTKSA-N
Compound name
[4-bromo-2-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.23584 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.24312 242.5
[M+Na]+ 622.22506 244.1
[M-H]- 598.22856 249.4
[M+NH4]+ 617.26966 248.3
[M+K]+ 638.19900 230.6
[M+H-H2O]+ 582.23310 235.3
[M+HCOO]- 644.23404 260.7
[M+CH3COO]- 658.24969 262.9
[M+Na-2H]- 620.21051 238.6
[M]+ 599.23529 266.0
[M]- 599.23639 266.0
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.