CID 9678981

Methyl 4-{(e)-[(4,5,6,7,8,9,10,11,12,13-decahydro-1h-cyclododeca[c]pyrazol-3-ylcarbonyl)hydrazono]methyl}benzoate

Structural Information

Molecular Formula
C23H30N4O3
SMILES
COC(=O)C1=CC=C(C=C1)/C=N/NC(=O)C2=NNC3=C2CCCCCCCCCC3
InChI
InChI=1S/C23H30N4O3/c1-30-23(29)18-14-12-17(13-15-18)16-24-27-22(28)21-19-10-8-6-4-2-3-5-7-9-11-20(19)25-26-21/h12-16H,2-11H2,1H3,(H,25,26)(H,27,28)/b24-16+
InChIKey
DELWILBZUFWLPH-LFVJCYFKSA-N
Compound name
methyl 4-[(E)-(4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]pyrazole-3-carbonylhydrazinylidene)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.23178 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.23906 196.6
[M+Na]+ 433.22100 203.7
[M+NH4]+ 428.26560 200.4
[M+K]+ 449.19494 199.8
[M-H]- 409.22450 199.2
[M+Na-2H]- 431.20645 200.5
[M]+ 410.23123 197.4
[M]- 410.23233 197.4
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.