CID 3010227

[(2r,3r,4s,5r,6r)-3,4,5-triacetoxy-6-[4-amino-6-oxo-3-(4-oxo-2-phenyl-quinazolin-3-yl)-2-thioxo-pyrimidin-1-yl]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C32H31N5O11S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C(=O)C=C(N(C2=S)N3C(=NC4=CC=CC=C4C3=O)C5=CC=CC=C5)N)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H31N5O11S/c1-16(38)44-15-23-26(45-17(2)39)27(46-18(3)40)28(47-19(4)41)31(48-23)35-25(42)14-24(33)36(32(35)49)37-29(20-10-6-5-7-11-20)34-22-13-9-8-12-21(22)30(37)43/h5-14,23,26-28,31H,15,33H2,1-4H3/t23-,26-,27+,28-,31-/m1/s1
InChIKey
QIKFNAZUHJEAKK-XHEVOQBISA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-oxo-3-(4-oxo-2-phenylquinazolin-3-yl)-2-sulfanylidenepyrimidin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

693.1741 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.18138 257.1
[M+Na]+ 716.16332 260.9
[M-H]- 692.16682 265.4
[M+NH4]+ 711.20792 248.5
[M+K]+ 732.13726 260.3
[M+H-H2O]+ 676.17136 243.8
[M+HCOO]- 738.17230 260.8
[M+CH3COO]- 752.18795 281.0
[M+Na-2H]- 714.14877 256.4
[M]+ 693.17355 265.9
[M]- 693.17465 265.9
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.