CID 16074287

Schembl14078625

Structural Information

Molecular Formula
C35H45N5O6
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NCCO)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C35H45N5O6/c41-20-19-36-34(43)29-21-30(35(44)38-28-16-8-10-18-32(28)46-24-26-13-5-2-6-14-26)40(39-29)22-33(42)37-27-15-7-9-17-31(27)45-23-25-11-3-1-4-12-25/h1-6,11-14,21,27-28,31-32,41H,7-10,15-20,22-24H2,(H,36,43)(H,37,42)(H,38,44)/t27-,28-,31-,32-/m0/s1
InChIKey
UHQHMSQQGILLPS-KOUWNTBJSA-N
Compound name
3-N-(2-hydroxyethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

631.337 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.34428 240.7
[M+Na]+ 654.32622 234.0
[M-H]- 630.32972 249.0
[M+NH4]+ 649.37082 236.7
[M+K]+ 670.30016 230.5
[M+H-H2O]+ 614.33426 226.6
[M+HCOO]- 676.33520 251.2
[M+CH3COO]- 690.35085 268.6
[M+Na-2H]- 652.31167 235.0
[M]+ 631.33645 234.3
[M]- 631.33755 234.3
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.