CID 169502148

Canagliflozin-glucuronide (m7)

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)OC3C(C(C(C(O3)C(=O)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)26-25(37)27(21(33)19(12-32)40-26)41-30-24(36)22(34)23(35)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
TYOYRLJPOYQWCE-OGMAXQODSA-N
Compound name
6-[(2S,3S,4R,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
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 247.4
[M+Na]+ 643.16202 254.3
[M+NH4]+ 638.20662 247.9
[M+K]+ 659.13596 253.2
[M-H]- 619.16552 251.8
[M+Na-2H]- 641.14747 246.1
[M]+ 620.17225 249.4
[M]- 620.17335 249.4
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.