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
2
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 235.2
[M+Na]+ 650.12922 238.6
[M-H]- 626.13272 229.5
[M+NH4]+ 645.17382 229.5
[M+K]+ 666.10316 236.4
[M+H-H2O]+ 610.13726 222.0
[M+HCOO]- 672.13820 230.2
[M+CH3COO]- 686.15385 259.9
[M+Na-2H]- 648.11467 251.9
[M]+ 627.13945 227.6
[M]- 627.14055 227.6
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.