CID 118753132

Chembl3526746

Structural Information

Molecular Formula
C25H25N3O10S
SMILES
CN1C2=C(C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N=C1COC4=CC=C(C=C4)CC5C(=O)NC(=O)S5
InChI
InChI=1S/C25H25N3O10S/c1-28-15-9-13(37-24-20(31)18(29)19(30)21(38-24)23(33)34)6-7-14(15)26-17(28)10-36-12-4-2-11(3-5-12)8-16-22(32)27-25(35)39-16/h2-7,9,16,18-21,24,29-31H,8,10H2,1H3,(H,33,34)(H,27,32,35)/t16?,18-,19-,20+,21-,24+/m0/s1
InChIKey
MQCCAQUHDYHAEX-SEPSEVTNSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

559.12604 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.13332 228.8
[M+Na]+ 582.11526 237.1
[M+NH4]+ 577.15986 229.6
[M+K]+ 598.08920 238.1
[M-H]- 558.11876 230.6
[M+Na-2H]- 580.10071 228.0
[M]+ 559.12549 230.2
[M]- 559.12659 230.2
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.