CID 118426108

Mevociclib

Structural Information

Molecular Formula
C31H35ClN8O2
SMILES
C[C@@]1(CCC[C@H](C1)NC2=NC=C(C(=N2)C3=CNC4=CC=CC=C43)Cl)NC(=O)C5=NC=C(C=C5)NC(=O)/C=C/CN(C)C
InChI
InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1
InChIKey
SCJNYBYSTCRPAO-LXBQGUBHSA-N
Compound name
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

5185
Patents

586.25714 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.26442 236.8
[M+Na]+ 609.24636 248.0
[M+NH4]+ 604.29096 241.6
[M+K]+ 625.22030 240.6
[M-H]- 585.24986 243.6
[M+Na-2H]- 607.23181 245.6
[M]+ 586.25659 240.3
[M]- 586.25769 240.3
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