CID 5273429

Methyl 1-[6,7-bis(4-fluorophenyl)pteridin-4-yl]pyrrolidine-2-carboxylate

Structural Information

Molecular Formula
C24H19F2N5O2
SMILES
COC(=O)C1CCCN1C2=NC=NC3=C2N=C(C(=N3)C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
InChI
InChI=1S/C24H19F2N5O2/c1-33-24(32)18-3-2-12-31(18)23-21-22(27-13-28-23)30-20(15-6-10-17(26)11-7-15)19(29-21)14-4-8-16(25)9-5-14/h4-11,13,18H,2-3,12H2,1H3
InChIKey
RMYXKKFDVLCVFN-UHFFFAOYSA-N
Compound name
methyl 1-[6,7-bis(4-fluorophenyl)pteridin-4-yl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.1507 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.15798 209.6
[M+Na]+ 470.13992 218.4
[M-H]- 446.14342 214.4
[M+NH4]+ 465.18452 213.5
[M+K]+ 486.11386 209.5
[M+H-H2O]+ 430.14796 193.6
[M+HCOO]- 492.14890 220.6
[M+CH3COO]- 506.16455 216.0
[M+Na-2H]- 468.12537 207.6
[M]+ 447.15015 207.4
[M]- 447.15125 207.4
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.