CID 3005869

Nsc679216

Structural Information

Molecular Formula
C21H23N3O6
SMILES
CC1=NC2=C(C=C(C=C2)NC3[C@@H]([C@H]([C@H](CO3)O)O)O)C(=O)N1C4=CC=C(C=C4)OC
InChI
InChI=1S/C21H23N3O6/c1-11-22-16-8-3-12(23-20-19(27)18(26)17(25)10-30-20)9-15(16)21(28)24(11)13-4-6-14(29-2)7-5-13/h3-9,17-20,23,25-27H,10H2,1-2H3/t17-,18-,19+,20?/m0/s1
InChIKey
UVCFNLLVVXNROX-GURQWTFNSA-N
Compound name
3-(4-methoxyphenyl)-2-methyl-6-[[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]amino]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.1587 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.16598 199.8
[M+Na]+ 436.14792 207.1
[M-H]- 412.15142 205.2
[M+NH4]+ 431.19252 204.8
[M+K]+ 452.12186 203.3
[M+H-H2O]+ 396.15596 188.8
[M+HCOO]- 458.15690 212.1
[M+CH3COO]- 472.17255 225.0
[M+Na-2H]- 434.13337 201.1
[M]+ 413.15815 199.8
[M]- 413.15925 199.8
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.