CID 71751199

96735-72-7

Structural Information

Molecular Formula
C22H24F3NO7
SMILES
C1=CC=C(C=C1)C(CCN[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C22H24F3NO7/c23-22(24,25)13-6-8-14(9-7-13)32-15(12-4-2-1-3-5-12)10-11-26-20-18(29)16(27)17(28)19(33-20)21(30)31/h1-9,15-20,26-29H,10-11H2,(H,30,31)/t15?,16-,17-,18+,19-,20+/m0/s1
InChIKey
GXZQMXPRYAFVRG-OJRVOLPLSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

471.15048 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.15776 206.5
[M+Na]+ 494.13970 208.9
[M-H]- 470.14320 206.9
[M+NH4]+ 489.18430 209.3
[M+K]+ 510.11364 206.3
[M+H-H2O]+ 454.14774 195.0
[M+HCOO]- 516.14868 213.7
[M+CH3COO]- 530.16433 230.0
[M+Na-2H]- 492.12515 203.7
[M]+ 471.14993 200.5
[M]- 471.15103 200.5
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.