CID 3010225

N-(.beta.-d-galactopyranosyl)-n'-[(2-methyl-3-phenyl-4-oxoquinazolin-6-yl)thiourea

Structural Information

Molecular Formula
C22H24N4O6S
SMILES
CC1=NC2=C(C=C(C=C2)NC(=S)N[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C(=O)N1C4=CC=CC=C4
InChI
InChI=1S/C22H24N4O6S/c1-11-23-15-8-7-12(9-14(15)21(31)26(11)13-5-3-2-4-6-13)24-22(33)25-20-19(30)18(29)17(28)16(10-27)32-20/h2-9,16-20,27-30H,10H2,1H3,(H2,24,25,33)/t16-,17+,18+,19-,20-/m1/s1
InChIKey
USHJZOGACPBJSC-LCWAXJCOSA-N
Compound name
1-(2-methyl-4-oxo-3-phenylquinazolin-6-yl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.14166 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.14894 209.1
[M+Na]+ 495.13088 214.3
[M-H]- 471.13438 212.5
[M+NH4]+ 490.17548 211.2
[M+K]+ 511.10482 209.0
[M+H-H2O]+ 455.13892 199.5
[M+HCOO]- 517.13986 215.3
[M+CH3COO]- 531.15551 234.5
[M+Na-2H]- 493.11633 208.9
[M]+ 472.14111 208.2
[M]- 472.14221 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.