CID 11757854

Amg-487 metabolite m2

Structural Information

Molecular Formula
C30H24F3N5O4
SMILES
C[C@H](C1=NC2=C(C=CC=N2)C(=O)N1C3=CC=C(C=C3)O)N(CC4=CN=CC=C4)C(=O)CC5=CC=C(C=C5)OC(F)(F)F
InChI
InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
InChIKey
QTVDULQPUXPKEL-LJQANCHMSA-N
Compound name
N-[(1R)-1-[3-(4-hydroxyphenyl)-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

3
References

2
Patents

575.17804 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.18532 227.5
[M+Na]+ 598.16726 239.1
[M+NH4]+ 593.21186 228.7
[M+K]+ 614.14120 233.7
[M-H]- 574.17076 228.5
[M+Na-2H]- 596.15271 234.8
[M]+ 575.17749 229.1
[M]- 575.17859 229.1
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