CID 71236992

Crenigacestat

Structural Information

Molecular Formula
C22H23F3N4O4
SMILES
C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=C(N=CC=C3)N(C1=O)CCO)NC(=O)CCC(F)(F)F
InChI
InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1
InChIKey
YCBAQKQAINQRFW-UGSOOPFHSA-N
Compound name
4,4,4-trifluoro-N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

666
Patents

464.16714 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.17442 192.4
[M+Na]+ 487.15636 196.2
[M+NH4]+ 482.20096 193.2
[M+K]+ 503.13030 194.8
[M-H]- 463.15986 187.6
[M+Na-2H]- 485.14181 192.1
[M]+ 464.16659 190.9
[M]- 464.16769 190.9
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