CID 146026621

Chebi:149528

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.079 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.08628 224.3
[M+Na]+ 753.06822 231.6
[M-H]- 729.07172 219.4
[M+NH4]+ 748.11282 226.1
[M+K]+ 769.04216 226.6
[M+H-H2O]+ 713.07626 210.7
[M+HCOO]- 775.07720 227.9
[M+CH3COO]- 789.09285 231.7
[M+Na-2H]- 751.05367 223.5
[M]+ 730.07845 239.8
[M]- 730.07955 239.8
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.