CID 118753004

Chembl3526269

Structural Information

Molecular Formula
C22H21FN4O8
SMILES
CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
InChI
InChI=1S/C22H21FN4O8/c1-8-5-10-11(26-8)3-4-12(14(10)23)33-20-15-9(2)13(6-27(15)25-7-24-20)34-22-18(30)16(28)17(29)19(35-22)21(31)32/h3-7,16-19,22,26,28-30H,1-2H3,(H,31,32)/t16-,17-,18+,19-,22+/m0/s1
InChIKey
HWEJTMBUQWUDBA-KSSXRGRSSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.13434 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.14162 217.2
[M+Na]+ 511.12356 228.1
[M+NH4]+ 506.16816 218.5
[M+K]+ 527.09750 230.2
[M-H]- 487.12706 217.2
[M+Na-2H]- 509.10901 216.1
[M]+ 488.13379 218.2
[M]- 488.13489 218.2
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.