CID 470123

Chembl124684

Structural Information

Molecular Formula
C28H30N4O6S2
SMILES
C1=CC=C(C=C1)CO[C@H]([C@@H]([C@H]([C@H](C(=O)NCC2=CN=CS2)OCC3=CC=CC=C3)O)O)C(=O)NCC4=CN=CS4
InChI
InChI=1S/C28H30N4O6S2/c33-23(25(37-15-19-7-3-1-4-8-19)27(35)31-13-21-11-29-17-39-21)24(34)26(38-16-20-9-5-2-6-10-20)28(36)32-14-22-12-30-18-40-22/h1-12,17-18,23-26,33-34H,13-16H2,(H,31,35)(H,32,36)/t23-,24-,25-,26-/m1/s1
InChIKey
OHGDQHNPCVVXRG-VEYUFSJPSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N,N'-bis(1,3-thiazol-5-ylmethyl)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.1607 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.16798 226.5
[M+Na]+ 605.14992 225.2
[M-H]- 581.15342 233.5
[M+NH4]+ 600.19452 228.0
[M+K]+ 621.12386 221.9
[M+H-H2O]+ 565.15796 218.0
[M+HCOO]- 627.15890 234.3
[M+CH3COO]- 641.17455 246.6
[M+Na-2H]- 603.13537 223.7
[M]+ 582.16015 231.3
[M]- 582.16125 231.3
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.