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-fluoropyridin-2-yl)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]+ 454.23006 208.1
[M+Na]+ 476.21200 213.1
[M-H]- 452.21550 211.8
[M+NH4]+ 471.25660 221.3
[M+K]+ 492.18594 205.4
[M+H-H2O]+ 436.22004 196.3
[M+HCOO]- 498.22098 218.9
[M+CH3COO]- 512.23663 214.3
[M+Na-2H]- 474.19745 206.6
[M]+ 453.22223 201.4
[M]- 453.22333 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.