CID 63632

84138-19-2

Structural Information

Molecular Formula
C25H24N4O5
SMILES
CC1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)CNCC(CO)(C4=CC=C(C=C4)[N+](=O)[O-])O
InChI
InChI=1S/C25H24N4O5/c1-17-6-10-19(11-7-17)28-23(27-22-5-3-2-4-21(22)24(28)31)14-26-15-25(32,16-30)18-8-12-20(13-9-18)29(33)34/h2-13,26,30,32H,14-16H2,1H3
InChIKey
JZIRGKGSZOKWEG-UHFFFAOYSA-N
Compound name
2-[[[2,3-dihydroxy-2-(4-nitrophenyl)propyl]amino]methyl]-3-(4-methylphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.17468 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.181956 208.1
[M+Na]+ 483.163898 212.0
[M-H]- 459.167404 213.5
[M+NH4]+ 478.208503 211.3
[M+K]+ 499.137838 201.7
[M+H-H2O]+ 443.171940 200.6
[M+HCOO]- 505.172881 224.3
[M+CH3COO]- 519.188531 227.5
[M+Na-2H]- 481.149346 216.3
[M]+ 460.17413142 206.7
[M]- 460.17522858 206.7
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.