CID 9664876

4-(2-((dodecanoylamino)acetyl)carbohydrazonoyl)-2-ethoxyphenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C30H40ClN3O5
SMILES
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/C1=CC(=C(C=C1)OC(=O)C2=CC=C(C=C2)Cl)OCC
InChI
InChI=1S/C30H40ClN3O5/c1-3-5-6-7-8-9-10-11-12-13-28(35)32-22-29(36)34-33-21-23-14-19-26(27(20-23)38-4-2)39-30(37)24-15-17-25(31)18-16-24/h14-21H,3-13,22H2,1-2H3,(H,32,35)(H,34,36)/b33-21+
InChIKey
BMGUCEXGWMKLQV-QNKGDIEWSA-N
Compound name
[4-[(E)-[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.2656 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.27288 240.9
[M+Na]+ 580.25482 241.5
[M-H]- 556.25832 246.6
[M+NH4]+ 575.29942 245.6
[M+K]+ 596.22876 236.2
[M+H-H2O]+ 540.26286 230.0
[M+HCOO]- 602.26380 258.6
[M+CH3COO]- 616.27945 260.9
[M+Na-2H]- 578.24027 236.6
[M]+ 557.26505 250.9
[M]- 557.26615 250.9
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.