CID 6479286

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

Structural Information

Molecular Formula
C28H28N2O10S2
SMILES
CC1=CC(=CC=C1)N2C(=O)/C(=C/C3=CC=CS3)/N=C2S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H28N2O10S2/c1-14-8-6-9-19(12-14)30-25(35)21(13-20-10-7-11-41-20)29-28(30)42-27-24(38-17(4)33)22(36-15(2)31)23(37-16(3)32)26(40-27)39-18(5)34/h6-13,22-24,26-27H,1-5H3/b21-13-/t22-,23-,24+,26-,27-/m0/s1
InChIKey
BNZMRECQDKYTFS-IWLCSAPMSA-N
Compound name
[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-[(4Z)-1-(3-methylphenyl)-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

616.1185 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.12578 239.8
[M+Na]+ 639.10772 243.1
[M-H]- 615.11122 250.6
[M+NH4]+ 634.15232 241.8
[M+K]+ 655.08166 242.4
[M+H-H2O]+ 599.11576 234.0
[M+HCOO]- 661.11670 244.1
[M+CH3COO]- 675.13235 255.7
[M+Na-2H]- 637.09317 229.5
[M]+ 616.11795 250.1
[M]- 616.11905 250.1
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.