CID 24775005

Erismodegib

Structural Information

Molecular Formula
C26H26F3N3O3
SMILES
C[C@@H]1CN(C[C@@H](O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+
InChIKey
VZZJRYRQSPEMTK-CALCHBBNSA-N
Compound name
N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

195
References

8028
Patents

485.19263 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.19991 219.9
[M+Na]+ 508.18185 230.7
[M+NH4]+ 503.22645 222.9
[M+K]+ 524.15579 224.2
[M-H]- 484.18535 222.8
[M+Na-2H]- 506.16730 225.1
[M]+ 485.19208 222.0
[M]- 485.19318 222.0
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