CID 3006607

Chembl314326

Structural Information

Molecular Formula
C24H25F3N4O11
SMILES
CO[C@H]1[C@H]([C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H]([C@H](C=C(O2)C(=O)NC3=CC=C(C=C3)C(F)(F)F)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C24H25F3N4O11/c1-39-16-15(35)21(31-7-6-13(33)30-23(31)38)41-17(16)18(19(28)36)42-22-14(34)11(32)8-12(40-22)20(37)29-10-4-2-9(3-5-10)24(25,26)27/h2-8,11,14-18,21-22,32,34-35H,1H3,(H2,28,36)(H,29,37)(H,30,33,38)/t11-,14-,15+,16-,17-,18+,21+,22+/m0/s1
InChIKey
JZQVQXUNDDAMQV-KQSVRIFWSA-N
Compound name
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

602.1472 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.15448 238.6
[M+Na]+ 625.13642 241.9
[M-H]- 601.13992 235.4
[M+NH4]+ 620.18102 239.9
[M+K]+ 641.11036 237.5
[M+H-H2O]+ 585.14446 223.6
[M+HCOO]- 647.14540 241.5
[M+CH3COO]- 661.16105 259.5
[M+Na-2H]- 623.12187 255.5
[M]+ 602.14665 254.3
[M]- 602.14775 254.3
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