CID 11512816

Schembl14078402

Structural Information

Molecular Formula
C34H40N6O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NC#N)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C34H40N6O5/c35-23-36-33(42)28-19-29(34(43)38-27-16-8-10-18-31(27)45-22-25-13-5-2-6-14-25)40(39-28)20-32(41)37-26-15-7-9-17-30(26)44-21-24-11-3-1-4-12-24/h1-6,11-14,19,26-27,30-31H,7-10,15-18,20-22H2,(H,36,42)(H,37,41)(H,38,43)/t26-,27-,30-,31-/m0/s1
InChIKey
BZJWZTJZJJEVDD-FXZOGHEHSA-N
Compound name
3-N-cyano-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

612.306 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.31328 240.6
[M+Na]+ 635.29522 238.7
[M-H]- 611.29872 246.4
[M+NH4]+ 630.33982 237.5
[M+K]+ 651.26916 231.2
[M+H-H2O]+ 595.30326 220.3
[M+HCOO]- 657.30420 249.1
[M+CH3COO]- 671.31985 269.6
[M+Na-2H]- 633.28067 234.4
[M]+ 612.30545 228.8
[M]- 612.30655 228.8
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