CID 11607027

Schembl14078470

Structural Information

Molecular Formula
C33H43N5O6S
SMILES
CS(=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/C33H43N5O6S/c1-45(41,42)37-31-20-28(33(40)35-27-17-9-11-19-30(27)44-23-25-14-6-3-7-15-25)38(36-31)21-32(39)34-26-16-8-10-18-29(26)43-22-24-12-4-2-5-13-24/h2-7,12-15,20,26-27,29-30H,8-11,16-19,21-23H2,1H3,(H,34,39)(H,35,40)(H,36,37)/t26-,27-,29-,30-/m0/s1
InChIKey
BJFCOQATPOMMMD-ZHTHUIBPSA-N
Compound name
5-(methanesulfonamido)-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

637.2934 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.30068 240.6
[M+Na]+ 660.28262 236.4
[M-H]- 636.28612 250.3
[M+NH4]+ 655.32722 238.0
[M+K]+ 676.25656 232.5
[M+H-H2O]+ 620.29066 228.3
[M+HCOO]- 682.29160 248.5
[M+CH3COO]- 696.30725 267.7
[M+Na-2H]- 658.26807 238.4
[M]+ 637.29285 237.3
[M]- 637.29395 237.3
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