CID 11714323

1-[[(1s,2s)-2-benzyloxycyclohexyl]sulfamoylmethyl]-5-[(2-benzyloxy-5-methyl-phenyl)carbamoyl]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C33H36N4O7S
SMILES
CC1=CC(=C(C=C1)OCC2=CC=CC=C2)NC(=O)C3=CC(=NN3CS(=O)(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C33H36N4O7S/c1-23-16-17-31(44-21-25-12-6-3-7-13-25)27(18-23)34-32(38)29-19-28(33(39)40)35-37(29)22-45(41,42)36-26-14-8-9-15-30(26)43-20-24-10-4-2-5-11-24/h2-7,10-13,16-19,26,30,36H,8-9,14-15,20-22H2,1H3,(H,34,38)(H,39,40)/t26-,30-/m0/s1
InChIKey
APZBDEYUKNHNDE-YZNIXAGQSA-N
Compound name
5-[(5-methyl-2-phenylmethoxyphenyl)carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.23047 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.23775 242.6
[M+Na]+ 655.21969 241.9
[M-H]- 631.22319 252.9
[M+NH4]+ 650.26429 240.0
[M+K]+ 671.19363 237.7
[M+H-H2O]+ 615.22773 230.5
[M+HCOO]- 677.22867 252.1
[M+CH3COO]- 691.24432 263.4
[M+Na-2H]- 653.20514 240.8
[M]+ 632.22992 243.8
[M]- 632.23102 243.8
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.