CID 5496299

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

Structural Information

Molecular Formula
C25H28N2O10S
SMILES
CC(=C1C(=O)N(C(=N1)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C3=CC=CC=C3)C
InChI
InChI=1S/C25H28N2O10S/c1-12(2)18-22(32)27(17-10-8-7-9-11-17)25(26-18)38-24-21(35-15(5)30)19(33-13(3)28)20(34-14(4)29)23(37-24)36-16(6)31/h7-11,19-21,23-24H,1-6H3/t19-,20-,21+,23-,24-/m0/s1
InChIKey
QGAFQWNFHWBZBE-FGOAKDMDSA-N
Compound name
[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-(5-oxo-1-phenyl-4-propan-2-ylideneimidazol-2-yl)sulfanyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.1465 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.15378 221.9
[M+Na]+ 571.13572 225.0
[M-H]- 547.13922 229.5
[M+NH4]+ 566.18032 224.4
[M+K]+ 587.10966 225.9
[M+H-H2O]+ 531.14376 214.1
[M+HCOO]- 593.14470 228.7
[M+CH3COO]- 607.16035 247.8
[M+Na-2H]- 569.12117 212.4
[M]+ 548.14595 230.9
[M]- 548.14705 230.9
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.