CID 9938965

Unii-fn2hyi3fm5

Structural Information

Molecular Formula
C32H28F3N5O5
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2[C@@H](C)N(CC4=C[N+](=CC=C4)[O-])C(=O)CC5=CC=C(C=C5)OC(F)(F)F
InChI
InChI=1S/C32H28F3N5O5/c1-3-44-25-14-10-24(11-15-25)40-30(37-29-27(31(40)42)7-4-16-36-29)21(2)39(20-23-6-5-17-38(43)19-23)28(41)18-22-8-12-26(13-9-22)45-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
InChIKey
DMBGCHREERYYSP-OAQYLSRUSA-N
Compound name
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

619.2042 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.21148 248.3
[M+Na]+ 642.19342 251.4
[M-H]- 618.19692 252.1
[M+NH4]+ 637.23802 242.8
[M+K]+ 658.16736 239.9
[M+H-H2O]+ 602.20146 233.7
[M+HCOO]- 664.20240 256.4
[M+CH3COO]- 678.21805 257.0
[M+Na-2H]- 640.17887 251.1
[M]+ 619.20365 246.6
[M]- 619.20475 246.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.