CID 9636263

767314-36-3

Structural Information

Molecular Formula
C27H34BrN3O5
SMILES
CCCCCCCCCC(=O)NCC(=O)N/N=C/C1=CC(=C(C=C1)OC(=O)C2=CC(=CC=C2)Br)OC
InChI
InChI=1S/C27H34BrN3O5/c1-3-4-5-6-7-8-9-13-25(32)29-19-26(33)31-30-18-20-14-15-23(24(16-20)35-2)36-27(34)21-11-10-12-22(28)17-21/h10-12,14-18H,3-9,13,19H2,1-2H3,(H,29,32)(H,31,33)/b30-18+
InChIKey
GTOXKIXYZHKKIP-UXHLAJHPSA-N
Compound name
[4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.16815 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.17543 227.0
[M+Na]+ 582.15737 230.1
[M-H]- 558.16087 234.8
[M+NH4]+ 577.20197 234.4
[M+K]+ 598.13131 218.1
[M+H-H2O]+ 542.16541 220.3
[M+HCOO]- 604.16635 246.8
[M+CH3COO]- 618.18200 254.2
[M+Na-2H]- 580.14282 225.4
[M]+ 559.16760 250.7
[M]- 559.16870 250.7
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.