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]+ 615.196476 235.9
[M+Na]+ 637.178418 241.4
[M-H]- 613.181924 241.3
[M+NH4]+ 632.223023 229.5
[M+K]+ 653.152358 236.4
[M+H-H2O]+ 597.186460 224.3
[M+HCOO]- 659.187401 237.2
[M+CH3COO]- 673.203051 239.0
[M+Na-2H]- 635.163866 227.2
[M]+ 614.18865142 241.2
[M]- 614.18974858 241.2
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.