CID 169501806

Phenol-dronedarone-glucuronide

Structural Information

Molecular Formula
C27H31NO11S
SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](C4O)O)O)O)C(=O)O
InChI
InChI=1S/C27H31NO11S/c1-3-4-5-18-19(16-12-14(28-40(2,36)37)8-11-17(16)39-18)21(29)13-6-9-15(10-7-13)38-26-20(27(34)35)22(30)23(31)24(32)25(26)33/h6-12,20,22-26,28,30-33H,3-5H2,1-2H3,(H,34,35)/t20-,22-,23+,24-,25?,26?/m1/s1
InChIKey
BPCSNHIDIMQOAQ-BLEIAHMISA-N
Compound name
(1R,4R,5S,6R)-2-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

577.1618 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.16908 227.7
[M+Na]+ 600.15102 230.0
[M-H]- 576.15452 232.3
[M+NH4]+ 595.19562 228.8
[M+K]+ 616.12496 229.4
[M+H-H2O]+ 560.15906 220.8
[M+HCOO]- 622.16000 232.7
[M+CH3COO]- 636.17565 250.8
[M+Na-2H]- 598.13647 225.1
[M]+ 577.16125 233.7
[M]- 577.16235 233.7
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.