CID 168866570

Empagliflozin impurity 66

Structural Information

Molecular Formula
C23H27ClO8
SMILES
C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)C(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)Cl
InChI
InChI=1S/C23H27ClO8/c24-18-6-3-14(20(27)22(29)23(30)21(28)19(26)11-25)10-15(18)9-13-1-4-16(5-2-13)32-17-7-8-31-12-17/h1-6,10,17,19,21-23,25-26,28-30H,7-9,11-12H2/t17-,19+,21+,22-,23-/m0/s1
InChIKey
PETNMMKAOZUZJJ-NFLPSVOQSA-N
Compound name
(2R,3S,4R,5R)-1-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.13943 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.14671 203.7
[M+Na]+ 489.12865 204.2
[M-H]- 465.13215 206.9
[M+NH4]+ 484.17325 208.6
[M+K]+ 505.10259 202.1
[M+H-H2O]+ 449.13669 197.4
[M+HCOO]- 511.13763 208.3
[M+CH3COO]- 525.15328 222.7
[M+Na-2H]- 487.11410 196.8
[M]+ 466.13888 204.5
[M]- 466.13998 204.5
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.