CID 46224413

Nirogacestat

Structural Information

Molecular Formula
C27H41F2N5O
SMILES
CCC[C@@H](C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C)N[C@H]2CCC3=C(C2)C(=CC(=C3)F)F
InChI
InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1
InChIKey
VFCRKLWBYMDAED-REWPJTCUSA-N
Compound name
(2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]imidazol-4-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

56
References

643
Patents

489.3279 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.33518 219.0
[M+Na]+ 512.31712 223.3
[M+NH4]+ 507.36172 221.7
[M+K]+ 528.29106 220.5
[M-H]- 488.32062 218.0
[M+Na-2H]- 510.30257 219.9
[M]+ 489.32735 218.8
[M]- 489.32845 218.8
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