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]+ 467.146706 203.7
[M+Na]+ 489.128648 204.2
[M-H]- 465.132154 206.9
[M+NH4]+ 484.173253 208.6
[M+K]+ 505.102588 202.1
[M+H-H2O]+ 449.136690 197.4
[M+HCOO]- 511.137631 208.3
[M+CH3COO]- 525.153281 222.7
[M+Na-2H]- 487.114096 196.8
[M]+ 466.13888142 204.5
[M]- 466.13997858 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.