CID 15953832

Mrk003

Structural Information

Molecular Formula
C25H31F6N3O2S
SMILES
C1C[C@@H]2CC3=C(C[C@H]1[C@]24CN(S(=O)(=O)N4)CC(F)(F)F)C=CC(=C3)/C=C/CN5CCC(CC5)C(F)(F)F
InChI
InChI=1S/C25H31F6N3O2S/c26-24(27,28)16-34-15-23(32-37(34,35)36)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-33-10-7-20(8-11-33)25(29,30)31/h1-4,12,20-22,32H,5-11,13-16H2/b2-1+/t21-,22+,23+/m0/s1
InChIKey
NKHUILHBYOOZDF-NCOIWELASA-N
Compound name
(1'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[(E)-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

37
References

107
Patents

551.2041 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.21138 221.7
[M+Na]+ 574.19332 227.2
[M-H]- 550.19682 218.9
[M+NH4]+ 569.23792 231.7
[M+K]+ 590.16726 221.0
[M+H-H2O]+ 534.20136 209.4
[M+HCOO]- 596.20230 216.1
[M+CH3COO]- 610.21795 224.3
[M+Na-2H]- 572.17877 216.5
[M]+ 551.20355 209.3
[M]- 551.20465 209.3
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.