CID 71316065

Dtxsid701121171

Structural Information

Molecular Formula
C19H28ClNO7
SMILES
C[C@H]([C@H](C1=CC(=CC=C1)Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)NC(C)(C)C
InChI
InChI=1S/C19H28ClNO7/c1-9(21-19(2,3)4)15(10-6-5-7-11(20)8-10)27-18-14(24)12(22)13(23)16(28-18)17(25)26/h5-9,12-16,18,21-24H,1-4H3,(H,25,26)/t9-,12+,13+,14-,15-,16+,18-/m1/s1
InChIKey
UHJXGGJVXVCTLU-CHFDSERCSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(1S,2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

417.15543 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.162706 194.0
[M+Na]+ 440.144648 197.1
[M-H]- 416.148154 195.8
[M+NH4]+ 435.189253 201.0
[M+K]+ 456.118588 195.6
[M+H-H2O]+ 400.152690 188.6
[M+HCOO]- 462.153631 199.2
[M+CH3COO]- 476.169281 221.5
[M+Na-2H]- 438.130096 190.8
[M]+ 417.15488142 194.8
[M]- 417.15597858 194.8
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.