CID 11700527

Schembl14078464

Structural Information

Molecular Formula
C42H47N5O6S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)C3=CC=CC4=CC=CC=C43)C(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C42H47N5O6S/c48-41(43-34-21-9-11-23-37(34)52-28-30-14-3-1-4-15-30)27-47-36(42(49)44-35-22-10-12-24-38(35)53-29-31-16-5-2-6-17-31)26-40(45-47)46-54(50,51)39-25-13-19-32-18-7-8-20-33(32)39/h1-8,13-20,25-26,34-35,37-38H,9-12,21-24,27-29H2,(H,43,48)(H,44,49)(H,45,46)/t34-,35-,37-,38-/m0/s1
InChIKey
YSFHORVQQRNVRG-OVBQHIIOSA-N
Compound name
5-(naphthalen-1-ylsulfonylamino)-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

749.3247 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.33198 256.8
[M+Na]+ 772.31392 252.1
[M-H]- 748.31742 269.1
[M+NH4]+ 767.35852 249.7
[M+K]+ 788.28786 247.6
[M+H-H2O]+ 732.32196 242.9
[M+HCOO]- 794.32290 263.4
[M+CH3COO]- 808.33855 256.7
[M+Na-2H]- 770.29937 257.1
[M]+ 749.32415 253.7
[M]- 749.32525 253.7
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