CID 171390018

Linustedastat

Structural Information

Molecular Formula
C26H29F2N3O2
SMILES
C[C@]1\2CC[C@H]3[C@H]([C@@H]1[C@@H](C/C2=N\O)CCC(=O)NC4=NC=C(C=C4)F)CCC5=C3C=CC=C5F
InChI
InChI=1S/C26H29F2N3O2/c1-26-12-11-18-17-3-2-4-21(28)19(17)7-8-20(18)25(26)15(13-22(26)31-33)5-10-24(32)30-23-9-6-16(27)14-29-23/h2-4,6,9,14-15,18,20,25,33H,5,7-8,10-13H2,1H3,(H,29,30,32)/b31-22+/t15-,18-,20-,25+,26-/m1/s1
InChIKey
RMMVCLGAUPAFAI-MLXDORPZSA-N
Compound name
3-[(8R,9S,13S,14S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.22278 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.230056 208.1
[M+Na]+ 476.211998 213.1
[M-H]- 452.215504 211.8
[M+NH4]+ 471.256603 221.3
[M+K]+ 492.185938 205.4
[M+H-H2O]+ 436.220040 196.3
[M+HCOO]- 498.220981 218.9
[M+CH3COO]- 512.236631 214.3
[M+Na-2H]- 474.197446 206.6
[M]+ 453.22223142 201.4
[M]- 453.22332858 201.4
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.