CID 118753408

Chembl3542253

Structural Information

Molecular Formula
C29H24F3N5O7
SMILES
C1=CC(=CC(=C1)C2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC(=NC=C4)C(F)F)C5=CN=CN5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C29H24F3N5O7/c30-17-6-2-5-16-20(17)26(33)36-29(16,15-7-8-35-18(10-15)25(31)32)14-4-1-3-13(9-14)19-11-34-12-37(19)44-28-23(40)21(38)22(39)24(43-28)27(41)42/h1-12,21-25,28,38-40H,(H2,33,36)(H,41,42)/t21-,22-,23+,24-,28-,29?/m0/s1
InChIKey
AWTLKDTWTRYGGF-WXWOWMRGSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5-[3-[3-amino-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoroisoindol-1-yl]phenyl]imidazol-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.1628 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.17008 234.4
[M+Na]+ 634.15202 240.6
[M-H]- 610.15552 240.1
[M+NH4]+ 629.19662 232.4
[M+K]+ 650.12596 236.1
[M+H-H2O]+ 594.16006 221.7
[M+HCOO]- 656.16100 238.5
[M+CH3COO]- 670.17665 237.8
[M+Na-2H]- 632.13747 226.7
[M]+ 611.16225 231.5
[M]- 611.16335 231.5
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.