CID 11949646

Empagliflozin

Structural Information

Molecular Formula
C23H27ClO7
SMILES
C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl
InChI
InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1
InChIKey
OBWASQILIWPZMG-QZMOQZSNSA-N
Compound name
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2021
References

6433
Patents

450.14453 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.15181 205.4
[M+Na]+ 473.13375 209.9
[M-H]- 449.13725 214.1
[M+NH4]+ 468.17835 211.4
[M+K]+ 489.10769 206.5
[M+H-H2O]+ 433.14179 198.1
[M+HCOO]- 495.14273 211.7
[M+CH3COO]- 509.15838 221.7
[M+Na-2H]- 471.11920 201.0
[M]+ 450.14398 205.7
[M]- 450.14508 205.7
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.