CID 51060244

2-methoxy-4-(2-(oxo(3-toluidino)acetyl)carbohydrazonoyl)phenyl 4-propoxybenzoate

Structural Information

Molecular Formula
C27H27N3O6
SMILES
CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=N/NC(=O)C(=O)NC3=CC=CC(=C3)C)OC
InChI
InChI=1S/C27H27N3O6/c1-4-14-35-22-11-9-20(10-12-22)27(33)36-23-13-8-19(16-24(23)34-3)17-28-30-26(32)25(31)29-21-7-5-6-18(2)15-21/h5-13,15-17H,4,14H2,1-3H3,(H,29,31)(H,30,32)/b28-17+
InChIKey
KNYUKHJSLGMFPN-OGLMXYFKSA-N
Compound name
[2-methoxy-4-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.18997 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.19725 218.8
[M+Na]+ 512.17919 221.5
[M-H]- 488.18269 229.1
[M+NH4]+ 507.22379 224.8
[M+K]+ 528.15313 219.4
[M+H-H2O]+ 472.18723 206.6
[M+HCOO]- 534.18817 243.1
[M+CH3COO]- 548.20382 248.3
[M+Na-2H]- 510.16464 218.5
[M]+ 489.18942 224.1
[M]- 489.19052 224.1
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.