CID 169502150

Canagliflozin-glucuronide (m5)

Structural Information

Molecular Formula
C30H33FO11S
SMILES
CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)CC4=CC=C(S4)C5=CC=C(C=C5)F
InChI
InChI=1S/C30H33FO11S/c1-13-2-3-15(10-16(13)11-18-8-9-20(43-18)14-4-6-17(31)7-5-14)26-27(23(35)21(33)19(12-32)40-26)41-30-25(37)22(34)24(36)28(42-30)29(38)39/h2-10,19,21-28,30,32-37H,11-12H2,1H3,(H,38,39)/t19-,21-,22?,23+,24?,25?,26+,27-,28?,30?/m1/s1
InChIKey
TZIBMGFJORCASO-DUGGDNAASA-N
Compound name
6-[(2S,3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

620.1728 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.180076 240.0
[M+Na]+ 643.162018 240.8
[M-H]- 619.165524 246.5
[M+NH4]+ 638.206623 236.1
[M+K]+ 659.135958 240.1
[M+H-H2O]+ 603.170060 231.3
[M+HCOO]- 665.171001 237.8
[M+CH3COO]- 679.186651 254.8
[M+Na-2H]- 641.147466 267.4
[M]+ 620.17225142 239.6
[M]- 620.17334858 239.6
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.