CID 11585558

Schembl14078492

Structural Information

Molecular Formula
C35H47N5O6S
SMILES
CC(C)S(=O)(=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/C35H47N5O6S/c1-25(2)47(43,44)39-33-21-30(35(42)37-29-18-10-12-20-32(29)46-24-27-15-7-4-8-16-27)40(38-33)22-34(41)36-28-17-9-11-19-31(28)45-23-26-13-5-3-6-14-26/h3-8,13-16,21,25,28-29,31-32H,9-12,17-20,22-24H2,1-2H3,(H,36,41)(H,37,42)(H,38,39)/t28-,29-,31-,32-/m0/s1
InChIKey
IWTIIGWBMWYTCE-ATVIEFTBSA-N
Compound name
2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-5-(propan-2-ylsulfonylamino)pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

665.3247 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.33198 247.3
[M+Na]+ 688.31392 241.6
[M-H]- 664.31742 256.6
[M+NH4]+ 683.35852 243.3
[M+K]+ 704.28786 238.3
[M+H-H2O]+ 648.32196 235.1
[M+HCOO]- 710.32290 253.5
[M+CH3COO]- 724.33855 274.0
[M+Na-2H]- 686.29937 243.5
[M]+ 665.32415 244.1
[M]- 665.32525 244.1
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