CID 45054779

4-(2-(((4-ethoxybenzoyl)amino)acetyl)carbohydrazonoyl)phenyl 4-butoxybenzoate

Structural Information

Molecular Formula
C29H31N3O6
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)CNC(=O)C3=CC=C(C=C3)OCC
InChI
InChI=1S/C29H31N3O6/c1-3-5-18-37-25-16-10-23(11-17-25)29(35)38-26-12-6-21(7-13-26)19-31-32-27(33)20-30-28(34)22-8-14-24(15-9-22)36-4-2/h6-17,19H,3-5,18,20H2,1-2H3,(H,30,34)(H,32,33)/b31-19+
InChIKey
WAXCZPVNUTYNMU-ZCTHSVRISA-N
Compound name
[4-[(E)-[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.2213 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.22858 226.4
[M+Na]+ 540.21052 227.2
[M-H]- 516.21402 235.8
[M+NH4]+ 535.25512 230.7
[M+K]+ 556.18446 224.6
[M+H-H2O]+ 500.21856 213.5
[M+HCOO]- 562.21950 250.0
[M+CH3COO]- 576.23515 253.2
[M+Na-2H]- 538.19597 225.9
[M]+ 517.22075 231.9
[M]- 517.22185 231.9
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.