CID 11655511

Mk-0731

Structural Information

Molecular Formula
C25H28F3N3O2
SMILES
CN1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)C3=CC=CC=C3)C4=C(C=CC(=C4)F)F
InChI
InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
InChIKey
MYBGWENAVMIGMM-GIFXNVAJSA-N
Compound name
(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

147
Patents

459.21335 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.22063 211.7
[M+Na]+ 482.20257 220.4
[M+NH4]+ 477.24717 216.7
[M+K]+ 498.17651 214.0
[M-H]- 458.20607 213.2
[M+Na-2H]- 480.18802 217.1
[M]+ 459.21280 213.1
[M]- 459.21390 213.1
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