CID 169501872

(2s,3s,4s,5r)-3,4,5-trihydroxy-6-[[(2r)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyloxy]oxane-2-carboxylic acid

Structural Information

Molecular Formula
C23H23F6N5O9
SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)NC(=O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C23H23F6N5O9/c24-10-6-12(26)11(25)4-8(10)3-9(30-22(41)43-20-17(38)15(36)16(37)18(42-20)19(39)40)5-14(35)33-1-2-34-13(7-33)31-32-21(34)23(27,28)29/h4,6,9,15-18,20,36-38H,1-3,5,7H2,(H,30,41)(H,39,40)/t9-,15+,16+,17-,18+,20?/m1/s1
InChIKey
GKDZQUQEXZXGMZ-HQPXMBHSSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyloxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.14 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.14728 220.9
[M+Na]+ 650.12922 220.0
[M+NH4]+ 645.17382 216.4
[M+K]+ 666.10316 223.1
[M-H]- 626.13272 212.5
[M+Na-2H]- 648.11467 214.6
[M]+ 627.13945 217.2
[M]- 627.14055 217.2
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.