CID 169502255

Deaminated n,n'-didebutyldronedarone-glucuronide

Structural Information

Molecular Formula
C30H37NO12S
SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCOC4[C@@H]([C@H]([C@@H]([C@H](C4O)O)O)O)C(=O)O
InChI
InChI=1S/C30H37NO12S/c1-3-4-6-21-22(19-15-17(31-44(2,39)40)9-12-20(19)43-21)24(32)16-7-10-18(11-8-16)41-13-5-14-42-29-23(30(37)38)25(33)26(34)27(35)28(29)36/h7-12,15,23,25-29,31,33-36H,3-6,13-14H2,1-2H3,(H,37,38)/t23-,25-,26+,27-,28?,29?/m1/s1
InChIKey
YWKZUNVOEDOOAC-PKIXBRBTSA-N
Compound name
(1R,4R,5S,6R)-2-[3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propoxy]-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

635.2037 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.21098 240.8
[M+Na]+ 658.19292 241.0
[M-H]- 634.19642 244.7
[M+NH4]+ 653.23752 239.3
[M+K]+ 674.16686 241.2
[M+H-H2O]+ 618.20096 233.2
[M+HCOO]- 680.20190 244.9
[M+CH3COO]- 694.21755 261.5
[M+Na-2H]- 656.17837 260.7
[M]+ 635.20315 249.0
[M]- 635.20425 249.0
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.