CID 11614708

Schembl14078500

Structural Information

Molecular Formula
C42H53N5O6S
SMILES
CC(C)(C)C1=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/C42H53N5O6S/c1-42(2,3)32-22-24-33(25-23-32)54(50,51)46-39-26-36(41(49)44-35-19-11-13-21-38(35)53-29-31-16-8-5-9-17-31)47(45-39)27-40(48)43-34-18-10-12-20-37(34)52-28-30-14-6-4-7-15-30/h4-9,14-17,22-26,34-35,37-38H,10-13,18-21,27-29H2,1-3H3,(H,43,48)(H,44,49)(H,45,46)/t34-,35-,37-,38-/m0/s1
InChIKey
VPBLKGRLPHWOGN-OVBQHIIOSA-N
Compound name
5-[(4-tert-butylphenyl)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

755.37164 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.37892 264.8
[M+Na]+ 778.36086 258.4
[M-H]- 754.36436 276.4
[M+NH4]+ 773.40546 257.0
[M+K]+ 794.33480 254.9
[M+H-H2O]+ 738.36890 251.6
[M+HCOO]- 800.36984 269.2
[M+CH3COO]- 814.38549 289.2
[M+Na-2H]- 776.34631 262.9
[M]+ 755.37109 261.3
[M]- 755.37219 261.3
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