CID 6479281

[(2s,3s,4s,5r,6s)-2,3,5-triacetoxy-6-[(4z)-5-oxo-1-phenyl-4-(2-thienylmethylene)imidazol-2-yl]sulfanyl-tetrahydropyran-4-yl] acetate

Structural Information

Molecular Formula
C27H26N2O10S2
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)SC2=N/C(=C\C3=CC=CS3)/C(=O)N2C4=CC=CC=C4)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H26N2O10S2/c1-14(30)35-21-22(36-15(2)31)25(38-17(4)33)39-26(23(21)37-16(3)32)41-27-28-20(13-19-11-8-12-40-19)24(34)29(27)18-9-6-5-7-10-18/h5-13,21-23,25-26H,1-4H3/b20-13-/t21-,22-,23+,25-,26-/m0/s1
InChIKey
ANKNNBIJRZIVNK-CWZRAAMQSA-N
Compound name
[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-[(4Z)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.1029 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.11018 236.3
[M+Na]+ 625.09212 239.5
[M-H]- 601.09562 247.1
[M+NH4]+ 620.13672 238.7
[M+K]+ 641.06606 238.9
[M+H-H2O]+ 585.10016 230.4
[M+HCOO]- 647.10110 241.0
[M+CH3COO]- 661.11675 251.6
[M+Na-2H]- 623.07757 226.9
[M]+ 602.10235 245.9
[M]- 602.10345 245.9
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.