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]+ 621.18008 240.0
[M+Na]+ 643.16202 240.8
[M-H]- 619.16552 246.5
[M+NH4]+ 638.20662 236.1
[M+K]+ 659.13596 240.1
[M+H-H2O]+ 603.17006 231.3
[M+HCOO]- 665.17100 237.8
[M+CH3COO]- 679.18665 254.8
[M+Na-2H]- 641.14747 267.4
[M]+ 620.17225 239.6
[M]- 620.17335 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.