CID 21123459

Furosemide acyl glucuronide

Structural Information

Molecular Formula
C18H19ClN2O11S
SMILES
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)S(=O)(=O)N)Cl
InChI
InChI=1S/C18H19ClN2O11S/c19-9-5-10(21-6-7-2-1-3-30-7)8(4-11(9)33(20,28)29)17(27)32-18-14(24)12(22)13(23)15(31-18)16(25)26/h1-5,12-15,18,21-24H,6H2,(H,25,26)(H2,20,28,29)/t12-,13-,14+,15-,18-/m0/s1
InChIKey
RNVHHPUYELVHRE-GLRLOKQVSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

61
Patents

506.0398 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.04708 205.4
[M+Na]+ 529.02902 209.0
[M-H]- 505.03252 211.5
[M+NH4]+ 524.07362 208.3
[M+K]+ 545.00296 208.9
[M+H-H2O]+ 489.03706 200.1
[M+HCOO]- 551.03800 209.7
[M+CH3COO]- 565.05365 234.8
[M+Na-2H]- 527.01447 204.3
[M]+ 506.03925 210.3
[M]- 506.04035 210.3
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

patents stripe