CID 11570857

Schembl14078384

Structural Information

Molecular Formula
C34H36N8O4
SMILES
CC1=CC(=C(C=C1)OCC2=CC=CC=C2)NC(=O)C3=CC(=NN3CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)C6=NNN=N6
InChI
InChI=1S/C34H36N8O4/c1-23-16-17-31(46-22-25-12-6-3-7-13-25)27(18-23)36-34(44)29-19-28(33-37-40-41-38-33)39-42(29)20-32(43)35-26-14-8-9-15-30(26)45-21-24-10-4-2-5-11-24/h2-7,10-13,16-19,26,30H,8-9,14-15,20-22H2,1H3,(H,35,43)(H,36,44)(H,37,38,40,41)/t26-,30-/m0/s1
InChIKey
XOCVICLHMUSPJF-YZNIXAGQSA-N
Compound name
N-(5-methyl-2-phenylmethoxyphenyl)-2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-(2H-tetrazol-5-yl)pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

620.28595 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.29323 233.0
[M+Na]+ 643.27517 233.3
[M-H]- 619.27867 243.2
[M+NH4]+ 638.31977 226.9
[M+K]+ 659.24911 226.0
[M+H-H2O]+ 603.28321 217.5
[M+HCOO]- 665.28415 245.2
[M+CH3COO]- 679.29980 235.5
[M+Na-2H]- 641.26062 230.1
[M]+ 620.28540 231.4
[M]- 620.28650 231.4
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

patents stripe