CID 6479282

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

Structural Information

Molecular Formula
C27H25ClN2O10S2
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=C(C=C4)Cl)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H25ClN2O10S2/c1-13(31)36-21-22(37-14(2)32)25(39-16(4)34)40-26(23(21)38-15(3)33)42-27-29-20(12-19-6-5-11-41-19)24(35)30(27)18-9-7-17(28)8-10-18/h5-12,21-23,25-26H,1-4H3/b20-12-/t21-,22-,23+,25-,26-/m0/s1
InChIKey
XQNFLUMYWFXGPD-RWHBGGAJSA-N
Compound name
[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-[(4Z)-1-(4-chlorophenyl)-5-oxo-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

636.0639 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.07118 240.2
[M+Na]+ 659.05312 244.5
[M-H]- 635.05662 251.8
[M+NH4]+ 654.09772 242.6
[M+K]+ 675.02706 243.3
[M+H-H2O]+ 619.06116 235.5
[M+HCOO]- 681.06210 240.7
[M+CH3COO]- 695.07775 256.0
[M+Na-2H]- 657.03857 230.4
[M]+ 636.06335 252.5
[M]- 636.06445 252.5
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.