CID 155543693

Chembl4525751

Structural Information

Molecular Formula
C28H31ClN6O8
SMILES
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN=NN4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)CO)Cl
InChI
InChI=1S/C28H31ClN6O8/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-32-33-35(26)43-28-23(39)21(37)22(38)24(42-28)27(40)41/h4-7,9-12,21-24,28,36-39H,2-3,8,13-14H2,1H3,(H,40,41)/t21-,22-,23+,24-,28-/m0/s1
InChIKey
PGVPJNRKRIWWIV-NWWUHRASSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.1892 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.19648 245.5
[M+Na]+ 637.17842 257.6
[M+NH4]+ 632.22302 245.1
[M+K]+ 653.15236 258.8
[M-H]- 613.18192 248.7
[M+Na-2H]- 635.16387 247.7
[M]+ 614.18865 247.9
[M]- 614.18975 247.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.