CID 3010226

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

Structural Information

Molecular Formula
C21H22N4O6S
SMILES
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)N2NC(=S)N[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C21H22N4O6S/c26-10-14-15(27)16(28)17(29)19(31-14)23-21(32)24-25-18(11-6-2-1-3-7-11)22-13-9-5-4-8-12(13)20(25)30/h1-9,14-17,19,26-29H,10H2,(H2,23,24,32)/t14-,15+,16+,17-,19-/m1/s1
InChIKey
IYLCTFZBSCMEJX-DIKXUDHVSA-N
Compound name
1-(4-oxo-2-phenylquinazolin-3-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

458.126 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.13328 203.3
[M+Na]+ 481.11522 208.2
[M-H]- 457.11872 206.5
[M+NH4]+ 476.15982 205.7
[M+K]+ 497.08916 202.9
[M+H-H2O]+ 441.12326 193.7
[M+HCOO]- 503.12420 209.9
[M+CH3COO]- 517.13985 208.7
[M+Na-2H]- 479.10067 204.3
[M]+ 458.12545 201.6
[M]- 458.12655 201.6
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.