CID 10311306

Rolapitant

Structural Information

Molecular Formula
C25H26F6N2O2
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4
InChI
InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1
InChIKey
FIVSJYGQAIEMOC-ZGNKEGEESA-N
Compound name
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

57
References

3188
Patents

500.18985 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.19713 206.4
[M+Na]+ 523.17907 209.5
[M+NH4]+ 518.22367 208.7
[M+K]+ 539.15301 204.3
[M-H]- 499.18257 201.2
[M+Na-2H]- 521.16452 208.4
[M]+ 500.18930 205.0
[M]- 500.19040 205.0
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