CID 16074286

Schembl14078624

Structural Information

Molecular Formula
C35H46N4O5
SMILES
CC(C)(C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)O
InChI
InChI=1S/C35H46N4O5/c1-35(2,42)32-21-29(34(41)37-28-18-10-12-20-31(28)44-24-26-15-7-4-8-16-26)39(38-32)22-33(40)36-27-17-9-11-19-30(27)43-23-25-13-5-3-6-14-25/h3-8,13-16,21,27-28,30-31,42H,9-12,17-20,22-24H2,1-2H3,(H,36,40)(H,37,41)/t27-,28-,30-,31-/m0/s1
InChIKey
FZMLQQRQQLAMEE-QMMMHVTISA-N
Compound name
5-(2-hydroxypropan-2-yl)-2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

602.3468 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.35408 240.4
[M+Na]+ 625.33602 235.3
[M-H]- 601.33952 248.9
[M+NH4]+ 620.38062 238.2
[M+K]+ 641.30996 231.0
[M+H-H2O]+ 585.34406 227.0
[M+HCOO]- 647.34500 248.8
[M+CH3COO]- 661.36065 261.7
[M+Na-2H]- 623.32147 235.2
[M]+ 602.34625 234.0
[M]- 602.34735 234.0
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