CID 9871791

S-25585

Structural Information

Molecular Formula
C22H29F3N4O6S
SMILES
C1CC(CCC1CNS(=O)(=O)C2CCC(CC2[N+](=O)[O-])C(F)(F)F)C(=O)NNC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H29F3N4O6S/c23-22(24,25)17-10-11-19(18(12-17)29(32)33)36(34,35)26-13-14-6-8-16(9-7-14)21(31)28-27-20(30)15-4-2-1-3-5-15/h1-5,14,16-19,26H,6-13H2,(H,27,30)(H,28,31)
InChIKey
MODMVZPKMVZXFO-UHFFFAOYSA-N
Compound name
N-[[4-(benzamidocarbamoyl)cyclohexyl]methyl]-2-nitro-4-(trifluoromethyl)cyclohexane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.17596 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.18324 208.4
[M+Na]+ 557.16518 204.8
[M-H]- 533.16868 210.4
[M+NH4]+ 552.20978 210.6
[M+K]+ 573.13912 197.0
[M+H-H2O]+ 517.17322 201.2
[M+HCOO]- 579.17416 214.8
[M+CH3COO]- 593.18981 240.2
[M+Na-2H]- 555.15063 211.1
[M]+ 534.17541 196.0
[M]- 534.17651 196.0
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.