CID 3068414

Brn 4621429

Structural Information

Molecular Formula
C31H34N4O5
SMILES
CC1=CC=C(C=C1)N2CCN(CC2)C(=O)C(C)N3C(=NC4=CC=CC=C4C3=O)C5=CC(=C(C(=C5)OC)OC)OC
InChI
InChI=1S/C31H34N4O5/c1-20-10-12-23(13-11-20)33-14-16-34(17-15-33)30(36)21(2)35-29(32-25-9-7-6-8-24(25)31(35)37)22-18-26(38-3)28(40-5)27(19-22)39-4/h6-13,18-19,21H,14-17H2,1-5H3
InChIKey
CUOFPVZAEITTLG-UHFFFAOYSA-N
Compound name
3-[1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2529 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.26018 237.4
[M+Na]+ 565.24212 242.4
[M-H]- 541.24562 244.7
[M+NH4]+ 560.28672 236.5
[M+K]+ 581.21606 236.6
[M+H-H2O]+ 525.25016 221.5
[M+HCOO]- 587.25110 246.3
[M+CH3COO]- 601.26675 241.7
[M+Na-2H]- 563.22757 233.6
[M]+ 542.25235 239.6
[M]- 542.25345 239.6
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.