CID 3010222

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

Structural Information

Molecular Formula
C30H32N4O10S
SMILES
CC1=NC2=C(C=C(C=C2)NC(=S)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)N1C4=CC=CC=C4
InChI
InChI=1S/C30H32N4O10S/c1-15-31-23-12-11-20(13-22(23)29(39)34(15)21-9-7-6-8-10-21)32-30(45)33-28-27(43-19(5)38)26(42-18(4)37)25(41-17(3)36)24(44-28)14-40-16(2)35/h6-13,24-28H,14H2,1-5H3,(H2,32,33,45)/t24-,25-,26+,27-,28-/m1/s1
InChIKey
UEAUXBRXQIIDDR-RKFAPSRVSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-methyl-4-oxo-3-phenylquinazolin-6-yl)carbamothioylamino]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.1839 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.19118 246.0
[M+Na]+ 663.17312 247.0
[M-H]- 639.17662 253.2
[M+NH4]+ 658.21772 242.5
[M+K]+ 679.14706 247.7
[M+H-H2O]+ 623.18116 234.5
[M+HCOO]- 685.18210 252.5
[M+CH3COO]- 699.19775 273.0
[M+Na-2H]- 661.15857 242.1
[M]+ 640.18335 254.2
[M]- 640.18445 254.2
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.