CID 146026632

Chebi:149527

Structural Information

Molecular Formula
C30H28BrClN6O9
SMILES
CCCCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C5=NN=NN5[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)27-34-35-36-38(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
VCBGYNSJUOISSF-WXCVBFKSSA-N
Compound name
3-[[3-bromo-2-[2-[1-[(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

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.08628 270.7
[M+Na]+ 753.06822 248.9
[M+NH4]+ 748.11282 246.2
[M+K]+ 769.04216 250.1
[M-H]- 729.07172 241.8
[M+Na-2H]- 751.05367 248.8
[M]+ 730.07845 244.6
[M]- 730.07955 244.6
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.