CID 44149244

187724-86-3

Structural Information

Molecular Formula
C30H33F6N4O2
SMILES
C[N+]12CCC(CC1)(CC2)NC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)CCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C30H32F6N4O2/c1-40-11-8-28(9-12-40,10-13-40)39-27(42)38-25(16-20-18-37-24-5-3-2-4-23(20)24)26(41)7-6-19-14-21(29(31,32)33)17-22(15-19)30(34,35)36/h2-5,14-15,17-18,25,37H,6-13,16H2,1H3,(H-,38,39,42)/p+1
InChIKey
TWOOCAMSQWTKPO-UHFFFAOYSA-O
Compound name
1-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

595.2508 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.25808 182.7
[M+Na]+ 618.24002 185.5
[M+NH4]+ 613.28462 186.6
[M+K]+ 634.21396 182.5
[M-H]- 594.24352 176.9
[M+Na-2H]- 616.22547 183.2
[M]+ 595.25025 181.2
[M]- 595.25135 181.2
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

No patent data available for this compound.