CID 3068361

83366-26-1

Structural Information

Molecular Formula
C22H22F3NO7
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)C(F)(F)F)CO)O)O
InChI
InChI=1S/C22H22F3NO7/c1-11(28)26-17-20(31)19(30)16(10-27)33-21(17)32-15-8-4-13(5-9-15)18(29)12-2-6-14(7-3-12)22(23,24)25/h2-9,16-17,19-21,27,30-31H,10H2,1H3,(H,26,28)/t16-,17-,19-,20-,21-/m1/s1
InChIKey
IAHRHVHGDSTKTD-XGAGZNTDSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[4-(trifluoromethyl)benzoyl]phenoxy]oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.13483 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.14211 206.6
[M+Na]+ 492.12405 210.8
[M-H]- 468.12755 208.9
[M+NH4]+ 487.16865 210.5
[M+K]+ 508.09799 208.4
[M+H-H2O]+ 452.13209 195.2
[M+HCOO]- 514.13303 215.6
[M+CH3COO]- 528.14868 232.2
[M+Na-2H]- 490.10950 203.5
[M]+ 469.13428 202.1
[M]- 469.13538 202.1
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.