CID 3010224

[(2r,3r,4s,5r,6r)-3,4,5-triacetoxy-6-[2-(4-oxo-3-phenyl-quinazolin-2-yl)sulfanylethylcarbamothioylamino]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C31H34N4O10S2
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=S)NCCSC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C31H34N4O10S2/c1-17(36)41-16-24-25(42-18(2)37)26(43-19(3)38)27(44-20(4)39)28(45-24)34-30(46)32-14-15-47-31-33-23-13-9-8-12-22(23)29(40)35(31)21-10-6-5-7-11-21/h5-13,24-28H,14-16H2,1-4H3,(H2,32,34,46)/t24-,25-,26+,27-,28-/m1/s1
InChIKey
RCBPNOLWXBJHBO-RKFAPSRVSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylethylcarbamothioylamino]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.17163 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.17891 251.2
[M+Na]+ 709.16085 249.8
[M-H]- 685.16435 256.4
[M+NH4]+ 704.20545 245.7
[M+K]+ 725.13479 248.8
[M+H-H2O]+ 669.16889 240.4
[M+HCOO]- 731.16983 252.5
[M+CH3COO]- 745.18548 276.6
[M+Na-2H]- 707.14630 249.2
[M]+ 686.17108 259.8
[M]- 686.17218 259.8
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.