CID 6479283

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

Structural Information

Molecular Formula
C28H28N2O11S2
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)OC)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H28N2O11S2/c1-14(31)37-22-23(38-15(2)32)26(40-17(4)34)41-27(24(22)39-16(3)33)43-28-29-21(13-20-7-6-12-42-20)25(35)30(28)18-8-10-19(36-5)11-9-18/h6-13,22-24,26-27H,1-5H3/b21-13-/t22-,23-,24+,26-,27-/m0/s1
InChIKey
OJFBGQJVJIAUSA-IWLCSAPMSA-N
Compound name
[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-[(4Z)-1-(4-methoxyphenyl)-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

632.11346 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.12074 241.2
[M+Na]+ 655.10268 243.9
[M-H]- 631.10618 252.0
[M+NH4]+ 650.14728 242.3
[M+K]+ 671.07662 244.1
[M+H-H2O]+ 615.11072 235.4
[M+HCOO]- 677.11166 245.7
[M+CH3COO]- 691.12731 257.9
[M+Na-2H]- 653.08813 231.7
[M]+ 632.11291 252.8
[M]- 632.11401 252.8
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.