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 235.9
[M+Na]+ 637.17842 241.4
[M-H]- 613.18192 241.3
[M+NH4]+ 632.22302 229.5
[M+K]+ 653.15236 236.4
[M+H-H2O]+ 597.18646 224.3
[M+HCOO]- 659.18740 237.2
[M+CH3COO]- 673.20305 239.0
[M+Na-2H]- 635.16387 227.2
[M]+ 614.18865 241.2
[M]- 614.18975 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.