CID 16074234

Schembl14078550

Structural Information

Molecular Formula
C34H44N6O5
SMILES
CNC(=O)NC1=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
InChI
InChI=1S/C34H44N6O5/c1-35-34(43)38-31-20-28(33(42)37-27-17-9-11-19-30(27)45-23-25-14-6-3-7-15-25)40(39-31)21-32(41)36-26-16-8-10-18-29(26)44-22-24-12-4-2-5-13-24/h2-7,12-15,20,26-27,29-30H,8-11,16-19,21-23H2,1H3,(H,36,41)(H,37,42)(H2,35,38,39,43)/t26-,27-,29-,30-/m0/s1
InChIKey
URDLINANCITTCL-ZHTHUIBPSA-N
Compound name
5-(methylcarbamoylamino)-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

616.33734 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.34462 237.0
[M+Na]+ 639.32656 230.7
[M-H]- 615.33006 246.7
[M+NH4]+ 634.37116 234.2
[M+K]+ 655.30050 227.4
[M+H-H2O]+ 599.33460 222.7
[M+HCOO]- 661.33554 250.2
[M+CH3COO]- 675.35119 270.2
[M+Na-2H]- 637.31201 232.8
[M]+ 616.33679 230.1
[M]- 616.33789 230.1
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