CID 129011955

Empagliflozin s-furanose

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](O4)[C@@H](CO)O)O)O)Cl
InChI
InChI=1S/C23H27ClO7/c24-18-6-3-14(22-20(27)21(28)23(31-22)19(26)11-25)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
RAQUDPJZAZMKRD-FZQLGJARSA-N
Compound name
(2S,3R,4R,5R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 204.5
[M+Na]+ 473.13375 214.4
[M+NH4]+ 468.17835 209.6
[M+K]+ 489.10769 214.1
[M-H]- 449.13725 210.7
[M+Na-2H]- 471.11920 206.7
[M]+ 450.14398 207.6
[M]- 450.14508 207.6
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

patents stripe