CID 16727638

Chembl227839

Structural Information

Molecular Formula
C38H43N3O
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CC(=NC5=CC=CC=C54)C(=O)NN(CCCC6=CC=CC=C6)CCCC7=CC=CC=C7
InChI
InChI=1S/C38H43N3O/c42-37(40-41(19-9-15-28-11-3-1-4-12-28)20-10-16-29-13-5-2-6-14-29)36-24-34(33-17-7-8-18-35(33)39-36)38-25-30-21-31(26-38)23-32(22-30)27-38/h1-8,11-14,17-18,24,30-32H,9-10,15-16,19-23,25-27H2,(H,40,42)
InChIKey
XBZQEBDBPCTDSY-UHFFFAOYSA-N
Compound name
4-(1-adamantyl)-N',N'-bis(3-phenylpropyl)quinoline-2-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

557.34064 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.34792 219.3
[M+Na]+ 580.32986 213.4
[M-H]- 556.33336 220.1
[M+NH4]+ 575.37446 227.2
[M+K]+ 596.30380 206.6
[M+H-H2O]+ 540.33790 201.5
[M+HCOO]- 602.33884 220.9
[M+CH3COO]- 616.35449 219.6
[M+Na-2H]- 578.31531 225.0
[M]+ 557.34009 216.9
[M]- 557.34119 216.9
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.