CID 9675798

4-(2-((dodecanoylamino)acetyl)carbohydrazonoyl)-2-methoxyphenyl 3-bromobenzoate

Structural Information

Molecular Formula
C29H38BrN3O5
SMILES
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/C1=CC(=C(C=C1)OC(=O)C2=CC(=CC=C2)Br)OC
InChI
InChI=1S/C29H38BrN3O5/c1-3-4-5-6-7-8-9-10-11-15-27(34)31-21-28(35)33-32-20-22-16-17-25(26(18-22)37-2)38-29(36)23-13-12-14-24(30)19-23/h12-14,16-20H,3-11,15,21H2,1-2H3,(H,31,34)(H,33,35)/b32-20+
InChIKey
ZTBNMRYCJINONP-UZWMFBFFSA-N
Compound name
[4-[(E)-[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.19946 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.20674 235.5
[M+Na]+ 610.18868 237.7
[M-H]- 586.19218 242.8
[M+NH4]+ 605.23328 241.7
[M+K]+ 626.16262 225.4
[M+H-H2O]+ 570.19672 228.5
[M+HCOO]- 632.19766 254.6
[M+CH3COO]- 646.21331 259.5
[M+Na-2H]- 608.17413 232.9
[M]+ 587.19891 259.8
[M]- 587.20001 259.8
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.