CID 16074184

1h-pyrazole-1-acetamide, 3-[[(dimethylamino)sulfonyl]amino]-n-[(2s)-2-(phenylmethoxy)cyclohexyl]-5-[[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]carbonyl]-

Structural Information

Molecular Formula
C34H46N6O6S
SMILES
CN(C)S(=O)(=O)NC1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)NC4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C34H46N6O6S/c1-39(2)47(43,44)38-32-21-29(34(42)36-28-18-10-12-20-31(28)46-24-26-15-7-4-8-16-26)40(37-32)22-33(41)35-27-17-9-11-19-30(27)45-23-25-13-5-3-6-14-25/h3-8,13-16,21,27-28,30-31H,9-12,17-20,22-24H2,1-2H3,(H,35,41)(H,36,42)(H,37,38)/t27?,28-,30-,31-/m0/s1
InChIKey
YCMSYHJEKUZHDI-OOWXYQDFSA-N
Compound name
5-(dimethylsulfamoylamino)-2-[2-oxo-2-[[(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

0
Patents

666.31995 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.32723 244.4
[M+Na]+ 689.30917 238.7
[M-H]- 665.31267 255.0
[M+NH4]+ 684.35377 240.8
[M+K]+ 705.28311 236.5
[M+H-H2O]+ 649.31721 231.8
[M+HCOO]- 711.31815 253.3
[M+CH3COO]- 725.33380 278.4
[M+Na-2H]- 687.29462 242.8
[M]+ 666.31940 242.1
[M]- 666.32050 242.1
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

No patent data available for this compound.