CID 11635694

852913-16-7

Structural Information

Molecular Formula
C29H28F6N4OS
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)NC(=S)NC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C29H28F6N4OS/c1-3-16-15-39-9-7-17(16)10-25(39)26(22-6-8-36-24-5-4-21(40-2)14-23(22)24)38-27(41)37-20-12-18(28(30,31)32)11-19(13-20)29(33,34)35/h3-6,8,11-14,16-17,25-26H,1,7,9-10,15H2,2H3,(H2,37,38,41)/t16-,17-,25-,26-/m0/s1
InChIKey
IQMKPBFOEWWDIQ-FRSFCCSCSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

594.1888 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.19608 190.8
[M+Na]+ 617.17802 193.9
[M+NH4]+ 612.22262 193.0
[M+K]+ 633.15196 189.5
[M-H]- 593.18152 185.2
[M+Na-2H]- 615.16347 189.6
[M]+ 594.18825 189.5
[M]- 594.18935 189.5
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