CID 11628860

Schembl14078410

Structural Information

Molecular Formula
C34H35N9O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NC3=NNN=N3)C(=O)NC4=CC=CC=C4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C34H35N9O5/c44-31(35-25-15-7-9-17-29(25)47-21-23-11-3-1-4-12-23)20-43-28(19-27(40-43)32(45)37-34-38-41-42-39-34)33(46)36-26-16-8-10-18-30(26)48-22-24-13-5-2-6-14-24/h1-6,8,10-14,16,18-19,25,29H,7,9,15,17,20-22H2,(H,35,44)(H,36,46)(H2,37,38,39,41,42,45)/t25-,29-/m0/s1
InChIKey
FAESFVVBQMKJDY-SVEHJYQDSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-(2-phenylmethoxyphenyl)-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

649.2761 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.28338 228.8
[M+Na]+ 672.26532 226.8
[M-H]- 648.26882 239.1
[M+NH4]+ 667.30992 220.9
[M+K]+ 688.23926 221.2
[M+H-H2O]+ 632.27336 213.7
[M+HCOO]- 694.27430 241.7
[M+CH3COO]- 708.28995 230.8
[M+Na-2H]- 670.25077 228.4
[M]+ 649.27555 226.5
[M]- 649.27665 226.5
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