CID 91623360

Oicr-9429

Structural Information

Molecular Formula
C29H32F3N5O3
SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)C3=CC=CC(=C3)CN4CCOCC4)NC(=O)C5=CNC(=O)C=C5C(F)(F)F
InChI
InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
InChIKey
DJOVLOYCGXNVPI-UHFFFAOYSA-N
Compound name
N-[2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

224
Patents

555.2457 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.25298 232.8
[M+Na]+ 578.23492 242.0
[M+NH4]+ 573.27952 234.1
[M+K]+ 594.20886 236.3
[M-H]- 554.23842 235.5
[M+Na-2H]- 576.22037 237.2
[M]+ 555.24515 234.4
[M]- 555.24625 234.4
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