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
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 |