CID 3008600

(2,4-diaminoquinazolin-6-yl)methyl 3-(2,6-dimethoxyphenyl)benzoate

Structural Information

Molecular Formula
C24H22N4O4
SMILES
COC1=C(C(=CC=C1)OC)C2=CC(=CC=C2)C(=O)OCC3=CC4=C(C=C3)N=C(N=C4N)N
InChI
InChI=1S/C24H22N4O4/c1-30-19-7-4-8-20(31-2)21(19)15-5-3-6-16(12-15)23(29)32-13-14-9-10-18-17(11-14)22(25)28-24(26)27-18/h3-12H,13H2,1-2H3,(H4,25,26,27,28)
InChIKey
VHUMDNIVMQRTJS-UHFFFAOYSA-N
Compound name
(2,4-diaminoquinazolin-6-yl)methyl 3-(2,6-dimethoxyphenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.1641 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.171376 205.8
[M+Na]+ 453.153318 213.3
[M-H]- 429.156824 213.4
[M+NH4]+ 448.197923 212.3
[M+K]+ 469.127258 208.1
[M+H-H2O]+ 413.161360 193.4
[M+HCOO]- 475.162301 225.3
[M+CH3COO]- 489.177951 235.4
[M+Na-2H]- 451.138766 208.1
[M]+ 430.16355142 208.4
[M]- 430.16464858 208.4
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

No patent data available for this compound.