CID 24864553

947620-48-6

Structural Information

Molecular Formula
C26H24N4O5
SMILES
CNC1=NC2=CC(=C(C=C2C(=N1)C3=CC(=CC=C3)NC(=O)C4=CC=C(C=C4)C(=O)OC)OC)OC
InChI
InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30)
InChIKey
BBTFKAOFCSOZMB-UHFFFAOYSA-N
Compound name
methyl 4-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

152
Patents

472.17468 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.18196 214.7
[M+Na]+ 495.16390 220.8
[M-H]- 471.16740 222.9
[M+NH4]+ 490.20850 219.6
[M+K]+ 511.13784 216.8
[M+H-H2O]+ 455.17194 201.8
[M+HCOO]- 517.17288 233.9
[M+CH3COO]- 531.18853 243.9
[M+Na-2H]- 493.14935 217.2
[M]+ 472.17413 219.8
[M]- 472.17523 219.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe