CID 169501998

Meta-o-dealkylated-glucuronide

Structural Information

Molecular Formula
C21H27F3N2O9
SMILES
C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OCC(F)(F)F
InChI
InChI=1S/C21H27F3N2O9/c22-21(23,24)9-33-13-5-4-11(7-12(13)18(30)26-8-10-3-1-2-6-25-10)34-20-16(29)14(27)15(28)17(35-20)19(31)32/h4-5,7,10,14-17,20,25,27-29H,1-3,6,8-9H2,(H,26,30)(H,31,32)/t10?,14-,15-,16+,17-,20+/m0/s1
InChIKey
NCDHLUCHCWSKDS-ULPCFCOJSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

508.16687 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.17415 211.9
[M+Na]+ 531.15609 211.9
[M-H]- 507.15959 209.0
[M+NH4]+ 526.20069 211.0
[M+K]+ 547.13003 210.4
[M+H-H2O]+ 491.16413 200.4
[M+HCOO]- 553.16507 212.9
[M+CH3COO]- 567.18072 234.7
[M+Na-2H]- 529.14154 207.0
[M]+ 508.16632 202.9
[M]- 508.16742 202.9
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.