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]+ 461.18196 208.1
[M+Na]+ 483.16390 212.0
[M-H]- 459.16740 213.5
[M+NH4]+ 478.20850 211.3
[M+K]+ 499.13784 201.7
[M+H-H2O]+ 443.17194 200.6
[M+HCOO]- 505.17288 224.3
[M+CH3COO]- 519.18853 227.5
[M+Na-2H]- 481.14935 216.3
[M]+ 460.17413 206.7
[M]- 460.17523 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.