CID 16074254

Schembl14078579

Structural Information

Molecular Formula
C34H43N5O7S
SMILES
CS(=O)(=O)NC(=O)C1=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/C34H43N5O7S/c1-47(43,44)38-33(41)28-20-29(34(42)36-27-17-9-11-19-31(27)46-23-25-14-6-3-7-15-25)39(37-28)21-32(40)35-26-16-8-10-18-30(26)45-22-24-12-4-2-5-13-24/h2-7,12-15,20,26-27,30-31H,8-11,16-19,21-23H2,1H3,(H,35,40)(H,36,42)(H,38,41)/t26-,27-,30-,31-/m0/s1
InChIKey
SDDZBKUVZMCFQI-FXZOGHEHSA-N
Compound name
3-N-methylsulfonyl-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

665.2883 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.29558 245.3
[M+Na]+ 688.27752 240.0
[M-H]- 664.28102 254.8
[M+NH4]+ 683.32212 241.2
[M+K]+ 704.25146 237.3
[M+H-H2O]+ 648.28556 233.3
[M+HCOO]- 710.28650 252.2
[M+CH3COO]- 724.30215 272.5
[M+Na-2H]- 686.26297 242.5
[M]+ 665.28775 242.4
[M]- 665.28885 242.4
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