CID 146026611

Chebi:149526

Structural Information

Molecular Formula
C30H28BrClN6O9
SMILES
CCCCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C5=NNN=N5)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)Cl
InChI
InChI=1S/C30H28BrClN6O9/c1-2-3-8-18-33-26(32)20(29(44)47-30-23(41)21(39)22(40)25(46-30)28(42)43)38(18)12-13-9-10-17-16(11-13)19(31)24(45-17)14-6-4-5-7-15(14)27-34-36-37-35-27/h4-7,9-11,21-23,25,30,39-41H,2-3,8,12H2,1H3,(H,42,43)(H,34,35,36,37)/t21-,22-,23+,25-,30-/m0/s1
InChIKey
VKTKNNCPLSUGBL-LSJIXTRLSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.079 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.08628 269.9
[M+Na]+ 753.06822 272.8
[M+NH4]+ 748.11282 266.5
[M+K]+ 769.04216 249.9
[M-H]- 729.07172 272.2
[M+Na-2H]- 751.05367 248.5
[M]+ 730.07845 269.8
[M]- 730.07955 269.8
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.