CID 11721862

Schembl14078495

Structural Information

Molecular Formula
C40H48N6O7S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NN(C(=C2)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)CC(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6
InChI
InChI=1S/C40H48N6O7S/c1-28(47)41-31-20-22-32(23-21-31)54(50,51)45-38-24-35(40(49)43-34-17-9-11-19-37(34)53-27-30-14-6-3-7-15-30)46(44-38)25-39(48)42-33-16-8-10-18-36(33)52-26-29-12-4-2-5-13-29/h2-7,12-15,20-24,33-34,36-37H,8-11,16-19,25-27H2,1H3,(H,41,47)(H,42,48)(H,43,49)(H,44,45)/t33-,34-,36-,37-/m0/s1
InChIKey
DLSGIMSPCSZBHC-VEVNFNBLSA-N
Compound name
5-[(4-acetamidophenyl)sulfonylamino]-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

756.3305 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.33778 257.1
[M+Na]+ 779.31972 249.8
[M-H]- 755.32322 268.7
[M+NH4]+ 774.36432 248.5
[M+K]+ 795.29366 247.3
[M+H-H2O]+ 739.32776 243.8
[M+HCOO]- 801.32870 264.0
[M+CH3COO]- 815.34435 291.3
[M+Na-2H]- 777.30517 255.9
[M]+ 756.32995 253.2
[M]- 756.33105 253.2
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