CID 169501836

Empagliflozin-6-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@H]([C@@H]([C@H](O4)COC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)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)41-17-7-8-39-11-17)26-23(34)21(32)20(31)19(42-26)12-40-29-25(36)22(33)24(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
DGBXJHMZYATBFX-ZXDWIFNYSA-N
Compound name
(2S,3S,4S,5R)-6-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-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

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.18392 233.2
[M+Na]+ 649.16586 236.7
[M-H]- 625.16936 230.2
[M+NH4]+ 644.21046 234.8
[M+K]+ 665.13980 236.5
[M+H-H2O]+ 609.17390 222.9
[M+HCOO]- 671.17484 236.7
[M+CH3COO]- 685.19049 255.1
[M+Na-2H]- 647.15131 254.6
[M]+ 626.17609 241.8
[M]- 626.17719 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.