CID 11686159

Schembl14078496

Structural Information

Molecular Formula
C39H51N5O5
SMILES
C1CCC(CC1)NC(=O)C2=NN(C(=C2)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)CC(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6
InChI
InChI=1S/C39H51N5O5/c45-37(41-31-20-10-12-22-35(31)48-26-28-14-4-1-5-15-28)25-44-34(24-33(43-44)38(46)40-30-18-8-3-9-19-30)39(47)42-32-21-11-13-23-36(32)49-27-29-16-6-2-7-17-29/h1-2,4-7,14-17,24,30-32,35-36H,3,8-13,18-23,25-27H2,(H,40,46)(H,41,45)(H,42,47)/t31-,32-,35-,36-/m0/s1
InChIKey
GSBPPRMOKWQERZ-VOIOCNMVSA-N
Compound name
3-N-cyclohexyl-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

669.38904 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.39632 247.6
[M+Na]+ 692.37826 237.9
[M-H]- 668.38176 258.0
[M+NH4]+ 687.42286 241.7
[M+K]+ 708.35220 233.8
[M+H-H2O]+ 652.38630 232.0
[M+HCOO]- 714.38724 254.6
[M+CH3COO]- 728.40289 276.5
[M+Na-2H]- 690.36371 239.5
[M]+ 669.38849 235.9
[M]- 669.38959 235.9
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