CID 172395801

Balomenib

Structural Information

Molecular Formula
C33H34F3N7O2
SMILES
CC1=C(C=CC2=C1C=C(N2C[C@@H]3CNC(=O)CO3)C#N)CN4CCC5(CC4)CN(C5)C6=NC=NC7=C6C=C(C=C7)CC(F)(F)F
InChI
InChI=1S/C33H34F3N7O2/c1-21-23(3-5-29-26(21)11-24(13-37)43(29)16-25-14-38-30(44)17-45-25)15-41-8-6-32(7-9-41)18-42(19-32)31-27-10-22(12-33(34,35)36)2-4-28(27)39-20-40-31/h2-5,10-11,20,25H,6-9,12,14-19H2,1H3,(H,38,44)/t25-/m0/s1
InChIKey
GTFGTNVSMRVPEN-VWLOTQADSA-N
Compound name
4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.2726 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.27988 239.1
[M+Na]+ 640.26182 245.6
[M-H]- 616.26532 237.4
[M+NH4]+ 635.30642 230.0
[M+K]+ 656.23576 236.4
[M+H-H2O]+ 600.26986 210.5
[M+HCOO]- 662.27080 233.8
[M+CH3COO]- 676.28645 238.0
[M+Na-2H]- 638.24727 232.8
[M]+ 617.27205 233.8
[M]- 617.27315 233.8
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.