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 232.4
[M+Na]+ 618.24002 233.6
[M-H]- 594.24352 224.0
[M+NH4]+ 613.28462 241.2
[M+K]+ 634.21396 220.9
[M+H-H2O]+ 578.24806 220.5
[M+HCOO]- 640.24900 227.7
[M+CH3COO]- 654.26465 252.6
[M+Na-2H]- 616.22547 239.4
[M]+ 595.25025 224.8
[M]- 595.25135 224.8
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.