CID 3010218

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

Structural Information

Molecular Formula
C30H31BrN4O10S
SMILES
CC1=NC2=C(C=C(C=C2)Br)C(=O)N1C3=CC=C(C=C3)NC(=S)N[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H31BrN4O10S/c1-14-32-23-11-6-19(31)12-22(23)29(40)35(14)21-9-7-20(8-10-21)33-30(46)34-28-27(44-18(5)39)26(43-17(4)38)25(42-16(3)37)24(45-28)13-41-15(2)36/h6-12,24-28H,13H2,1-5H3,(H2,33,34,46)/t24-,25-,26+,27-,28-/m1/s1
InChIKey
VHEXJUCLWSHKIO-RKFAPSRVSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]carbamothioylamino]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

718.0944 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.10168 240.0
[M+Na]+ 741.08362 242.9
[M-H]- 717.08712 248.8
[M+NH4]+ 736.12822 237.9
[M+K]+ 757.05756 236.4
[M+H-H2O]+ 701.09166 234.4
[M+HCOO]- 763.09260 244.5
[M+CH3COO]- 777.10825 277.5
[M+Na-2H]- 739.06907 237.4
[M]+ 718.09385 265.6
[M]- 718.09495 265.6
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.