CID 20629114

Velneperit

Structural Information

Molecular Formula
C17H24F3N3O3S
SMILES
CC(C)(C)S(=O)(=O)NC1CCC(CC1)C(=O)NC2=NC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)
InChIKey
WGEWUYACXPEFPO-UHFFFAOYSA-N
Compound name
4-(tert-butylsulfonylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1356
Patents

407.14905 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.156326 190.0
[M+Na]+ 430.138268 193.7
[M-H]- 406.141774 190.1
[M+NH4]+ 425.182873 198.8
[M+K]+ 446.112208 189.4
[M+H-H2O]+ 390.146310 179.6
[M+HCOO]- 452.147251 196.9
[M+CH3COO]- 466.162901 222.9
[M+Na-2H]- 428.123716 191.8
[M]+ 407.14850142 184.2
[M]- 407.14959858 184.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe