CID 118753513

Chembl3542419

Structural Information

Molecular Formula
C30H24F3N5O5
SMILES
C[C@H](C1=NC2=C(C=CC=N2)C(=O)N1C3=CC(=C(C=C3)O)O)N(CC4=CN=CC=C4)C(=O)CC5=CC=C(C=C5)OC(F)(F)F
InChI
InChI=1S/C30H24F3N5O5/c1-18(28-36-27-23(5-3-13-35-27)29(42)38(28)21-8-11-24(39)25(40)15-21)37(17-20-4-2-12-34-16-20)26(41)14-19-6-9-22(10-7-19)43-30(31,32)33/h2-13,15-16,18,39-40H,14,17H2,1H3/t18-/m1/s1
InChIKey
RBAFEVKXJYQUND-GOSISDBHSA-N
Compound name
N-[(1R)-1-[3-(3,4-dihydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

591.173 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.18028 231.1
[M+Na]+ 614.16222 242.1
[M+NH4]+ 609.20682 231.5
[M+K]+ 630.13616 237.6
[M-H]- 590.16572 231.4
[M+Na-2H]- 612.14767 237.2
[M]+ 591.17245 232.3
[M]- 591.17355 232.3
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

No patent data available for this compound.