CID 169502136

Empagliflozin-2-glucuronide

Structural Information

Molecular Formula
C29H35ClO13
SMILES
C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)Cl
InChI
InChI=1S/C29H35ClO13/c30-18-6-3-14(10-15(18)9-13-1-4-16(5-2-13)40-17-7-8-39-12-17)25-26(22(34)20(32)19(11-31)41-25)42-29-24(36)21(33)23(35)27(43-29)28(37)38/h1-6,10,17,19-27,29,31-36H,7-9,11-12H2,(H,37,38)/t17-,19+,20+,21-,22?,23-,24+,25-,26+,27-,29+/m0/s1
InChIKey
DFXIXWZLBCHLHN-DAGSNYOPSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.17664 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.18392 241.2
[M+Na]+ 649.16586 226.2
[M+NH4]+ 644.21046 241.4
[M+K]+ 665.13980 231.2
[M-H]- 625.16936 247.3
[M+Na-2H]- 647.15131 241.4
[M]+ 626.17609 243.5
[M]- 626.17719 243.5
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.