CID 11671686

Schembl14078406

Structural Information

Molecular Formula
C33H40N8O4
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C3=NNN=N3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C33H40N8O4/c42-31(34-25-15-7-9-17-29(25)44-21-23-11-3-1-4-12-23)20-41-28(19-27(38-41)32-36-39-40-37-32)33(43)35-26-16-8-10-18-30(26)45-22-24-13-5-2-6-14-24/h1-6,11-14,19,25-26,29-30H,7-10,15-18,20-22H2,(H,34,42)(H,35,43)(H,36,37,39,40)/t25-,26-,29-,30-/m0/s1
InChIKey
NYIRUKGSBQYKLN-ATACATFBSA-N
Compound name
2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-5-(2H-tetrazol-5-yl)pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

612.31726 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.32454 228.6
[M+Na]+ 635.30648 225.7
[M-H]- 611.30998 237.2
[M+NH4]+ 630.35108 222.3
[M+K]+ 651.28042 219.2
[M+H-H2O]+ 595.31452 212.7
[M+HCOO]- 657.31546 237.2
[M+CH3COO]- 671.33111 229.8
[M+Na-2H]- 633.29193 224.1
[M]+ 612.31671 222.4
[M]- 612.31781 222.4
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