CID 169501808

Empagliflozin-3-glucuronide (m626/3)

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)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)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)25-24(36)26(20(32)19(11-31)41-25)42-29-23(35)21(33)22(34)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
BQXKIDMRXJXROR-OXVODCAPSA-N
Compound name
(2S,3S,4S,5R)-6-[(2S,3S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
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]+ 627.183916 233.2
[M+Na]+ 649.165858 236.7
[M-H]- 625.169364 230.2
[M+NH4]+ 644.210463 234.8
[M+K]+ 665.139798 236.5
[M+H-H2O]+ 609.173900 222.9
[M+HCOO]- 671.174841 236.7
[M+CH3COO]- 685.190491 255.1
[M+Na-2H]- 647.151306 254.6
[M]+ 626.17609142 241.8
[M]- 626.17718858 241.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.