CID 169501985

Empagliflozin-glucuronide (m566/1)

Structural Information

Molecular Formula
C25H29ClO12
SMILES
C1=CC(=CC=C1CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)Cl)O
InChI
InChI=1S/C25H29ClO12/c26-14-6-3-11(8-12(14)7-10-1-4-13(27)5-2-10)22-19(31)17(29)16(28)15(37-22)9-36-25-21(33)18(30)20(32)23(38-25)24(34)35/h1-6,8,15-23,25,27-33H,7,9H2,(H,34,35)/t15-,16-,17+,18+,19-,20+,21-,22+,23+,25?/m1/s1
InChIKey
LZSGLUDKRGYZNW-WZUYINFSSA-N
Compound name
(2S,3S,4S,5R)-6-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-hydroxyphenyl)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

556.13477 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.14205 224.3
[M+Na]+ 579.12399 226.6
[M-H]- 555.12749 228.4
[M+NH4]+ 574.16859 221.5
[M+K]+ 595.09793 226.9
[M+H-H2O]+ 539.13203 215.9
[M+HCOO]- 601.13297 221.7
[M+CH3COO]- 615.14862 242.0
[M+Na-2H]- 577.10944 217.2
[M]+ 556.13422 224.6
[M]- 556.13532 224.6
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

No patent data available for this compound.