CID 16074241

Schembl14078560

Structural Information

Molecular Formula
C39H46N6O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NCC3=CN=CC=C3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C39H46N6O5/c46-37(42-31-17-7-9-19-35(31)49-26-28-12-3-1-4-13-28)25-45-34(22-33(44-45)38(47)41-24-30-16-11-21-40-23-30)39(48)43-32-18-8-10-20-36(32)50-27-29-14-5-2-6-15-29/h1-6,11-16,21-23,31-32,35-36H,7-10,17-20,24-27H2,(H,41,47)(H,42,46)(H,43,48)/t31-,32-,35-,36-/m0/s1
InChIKey
ILBFFHXGPRXAGM-VOIOCNMVSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

678.35297 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.36025 248.0
[M+Na]+ 701.34219 241.0
[M-H]- 677.34569 258.7
[M+NH4]+ 696.38679 240.6
[M+K]+ 717.31613 236.2
[M+H-H2O]+ 661.35023 231.5
[M+HCOO]- 723.35117 257.9
[M+CH3COO]- 737.36682 247.7
[M+Na-2H]- 699.32764 243.2
[M]+ 678.35242 240.7
[M]- 678.35352 240.7
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