CID 6479280

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

Structural Information

Molecular Formula
C29H28N2O10S
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=CC=C3)/C(=O)N2C4=CC=CC=C4)OC(=O)C)OC(=O)C
InChI
InChI=1S/C29H28N2O10S/c1-16(32)37-23-24(38-17(2)33)27(40-19(4)35)41-28(25(23)39-18(3)34)42-29-30-22(15-20-11-7-5-8-12-20)26(36)31(29)21-13-9-6-10-14-21/h5-15,23-25,27-28H,1-4H3/b22-15-/t23-,24-,25+,27-,28-/m0/s1
InChIKey
BSFIDAFOKRFOPE-VGPWKEQOSA-N
Compound name
[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-[(4Z)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.1465 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.15378 236.0
[M+Na]+ 619.13572 238.4
[M-H]- 595.13922 246.3
[M+NH4]+ 614.18032 235.7
[M+K]+ 635.10966 238.2
[M+H-H2O]+ 579.14376 226.1
[M+HCOO]- 641.14470 243.5
[M+CH3COO]- 655.16035 254.7
[M+Na-2H]- 617.12117 227.4
[M]+ 596.14595 243.8
[M]- 596.14705 243.8
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.