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 223.6
[M+Na]+ 753.06822 230.6
[M-H]- 729.07172 218.4
[M+NH4]+ 748.11282 225.2
[M+K]+ 769.04216 225.9
[M+H-H2O]+ 713.07626 239.8
[M+HCOO]- 775.07720 227.0
[M+CH3COO]- 789.09285 230.9
[M+Na-2H]- 751.05367 222.4
[M]+ 730.07845 238.6
[M]- 730.07955 238.6
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.