CID 16074193

1h-1,2,4-triazole-3,5-dicarboxamide, n3-(1-naphthalenylmethoxy)-1-[2-oxo-2-[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]ethyl]-n5-[(1s,2s)-2-(phenylmethoxy)cyclohexyl]-

Structural Information

Molecular Formula
C43H48N6O6
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=NC(=N2)C(=O)NOCC3=CC=CC4=CC=CC=C43)C(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C43H48N6O6/c50-39(44-35-22-9-11-24-37(35)53-27-30-14-3-1-4-15-30)26-49-41(43(52)45-36-23-10-12-25-38(36)54-28-31-16-5-2-6-17-31)46-40(47-49)42(51)48-55-29-33-20-13-19-32-18-7-8-21-34(32)33/h1-8,13-21,35-38H,9-12,22-29H2,(H,44,50)(H,45,52)(H,48,51)/t35-,36-,37-,38-/m0/s1
InChIKey
OWDVKRYANZRAAD-ZQWQDMLBSA-N
Compound name
3-N-(naphthalen-1-ylmethoxy)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-1,2,4-triazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.3635 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.37078 256.0
[M+Na]+ 767.35272 249.2
[M-H]- 743.35622 267.2
[M+NH4]+ 762.39732 246.6
[M+K]+ 783.32666 245.1
[M+H-H2O]+ 727.36076 238.9
[M+HCOO]- 789.36170 265.0
[M+CH3COO]- 803.37735 255.0
[M+Na-2H]- 765.33817 253.2
[M]+ 744.36295 251.2
[M]- 744.36405 251.2
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.