CID 16074187

1h-pyrazole-3-carboxylic acid, 5-[[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]carbonyl]-1-[[[[(1s)-2-(phenylmethoxy)cyclohexyl]amino]sulfonyl]methyl]-

Structural Information

Molecular Formula
C32H40N4O7S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=NN2CS(=O)(=O)N[C@H]3CCCCC3OCC4=CC=CC=C4)C(=O)O)OCC5=CC=CC=C5
InChI
InChI=1S/C32H40N4O7S/c37-31(33-25-15-7-9-17-29(25)42-20-23-11-3-1-4-12-23)28-19-27(32(38)39)34-36(28)22-44(40,41)35-26-16-8-10-18-30(26)43-21-24-13-5-2-6-14-24/h1-6,11-14,19,25-26,29-30,35H,7-10,15-18,20-22H2,(H,33,37)(H,38,39)/t25-,26-,29-,30?/m0/s1
InChIKey
SCMROFJRXMQNBZ-CVSGXOISSA-N
Compound name
5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.2618 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.26908 237.1
[M+Na]+ 647.25102 233.3
[M-H]- 623.25452 245.8
[M+NH4]+ 642.29562 234.4
[M+K]+ 663.22496 229.7
[M+H-H2O]+ 607.25906 225.5
[M+HCOO]- 669.26000 243.0
[M+CH3COO]- 683.27565 260.6
[M+Na-2H]- 645.23647 234.2
[M]+ 624.26125 233.9
[M]- 624.26235 233.9
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.