CID 23634407

858668-07-2

Structural Information

Molecular Formula
C25H31F3N4O2
SMILES
CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](NC3=C([C@H]2O1)C=C(C=C3)C(F)(F)F)C4=CC=CC=C4
InChI
InChI=1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1
InChIKey
MARIUIDCPUZLKZ-FUKQBSRTSA-N
Compound name
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

48
Patents

476.2399 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.24718 209.3
[M+Na]+ 499.22912 215.2
[M+NH4]+ 494.27372 213.0
[M+K]+ 515.20306 209.8
[M-H]- 475.23262 210.3
[M+Na-2H]- 497.21457 210.3
[M]+ 476.23935 209.9
[M]- 476.24045 209.9
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