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]+ 628.147276 235.2
[M+Na]+ 650.129218 238.6
[M-H]- 626.132724 229.5
[M+NH4]+ 645.173823 229.5
[M+K]+ 666.103158 236.4
[M+H-H2O]+ 610.137260 222.0
[M+HCOO]- 672.138201 230.2
[M+CH3COO]- 686.153851 259.9
[M+Na-2H]- 648.114666 251.9
[M]+ 627.13945142 227.6
[M]- 627.14054858 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

literature stripe

Patent stripe

No patent data available for this compound.