CID 155543802

Chembl4525740

Structural Information

Molecular Formula
C30H26F3N5O6
SMILES
C[C@H](C1=NC2=C(C=CC=N2)C(=O)N1C3=CC=C(C(C3O)O)O)N(CC4=CN=CC=C4)C(=O)CC5=CC=C(C=C5)OC(F)(F)F
InChI
InChI=1S/C30H26F3N5O6/c1-17(28-36-27-21(5-3-13-35-27)29(43)38(28)22-10-11-23(39)26(42)25(22)41)37(16-19-4-2-12-34-15-19)24(40)14-18-6-8-20(9-7-18)44-30(31,32)33/h2-13,15,17,25-26,39,41-42H,14,16H2,1H3/t17-,25?,26?/m1/s1
InChIKey
DYQQUJTVAYSORL-XPLWZWCASA-N
Compound name
N-[(1R)-1-[4-oxo-3-(4,5,6-trihydroxycyclohexa-1,3-dien-1-yl)pyrido[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

0
References

0
Patents

609.18353 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.19081 235.1
[M+Na]+ 632.17275 244.6
[M+NH4]+ 627.21735 234.7
[M+K]+ 648.14669 241.3
[M-H]- 608.17625 234.5
[M+Na-2H]- 630.15820 239.4
[M]+ 609.18298 235.7
[M]- 609.18408 235.7
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.