CID 3010223

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

Structural Information

Molecular Formula
C29H30N4O10S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=S)NN2C(=NC3=CC=CC=C3C2=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C29H30N4O10S/c1-15(34)39-14-22-23(40-16(2)35)24(41-17(3)36)25(42-18(4)37)27(43-22)31-29(44)32-33-26(19-10-6-5-7-11-19)30-21-13-9-8-12-20(21)28(33)38/h5-13,22-25,27H,14H2,1-4H3,(H2,31,32,44)/t22-,23-,24+,25-,27-/m1/s1
InChIKey
MYCBSHHOAFSLCK-ZANOAUCBSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.1683 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.17558 241.2
[M+Na]+ 649.15752 241.9
[M-H]- 625.16102 248.2
[M+NH4]+ 644.20212 238.0
[M+K]+ 665.13146 242.6
[M+H-H2O]+ 609.16556 229.6
[M+HCOO]- 671.16650 248.2
[M+CH3COO]- 685.18215 268.8
[M+Na-2H]- 647.14297 238.4
[M]+ 626.16775 248.7
[M]- 626.16885 248.7
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.