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 222.6
[M+Na]+ 582.11526 227.3
[M-H]- 558.11876 228.3
[M+NH4]+ 577.15986 222.9
[M+K]+ 598.08920 224.8
[M+H-H2O]+ 542.12330 216.0
[M+HCOO]- 604.12424 225.6
[M+CH3COO]- 618.13989 242.4
[M+Na-2H]- 580.10071 215.4
[M]+ 559.12549 226.8
[M]- 559.12659 226.8
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.