CID 3068393

83408-91-7

Structural Information

Molecular Formula
C22H24N2O6
SMILES
CC(C)C(C(=O)O)N1C(=NC2=CC=CC=C2C1=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C22H24N2O6/c1-12(2)18(22(26)27)24-20(23-15-9-7-6-8-14(15)21(24)25)13-10-16(28-3)19(30-5)17(11-13)29-4/h6-12,18H,1-5H3,(H,26,27)
InChIKey
NADUPBAJEHIKOM-UHFFFAOYSA-N
Compound name
3-methyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.16342 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.17070 196.4
[M+Na]+ 435.15264 204.1
[M-H]- 411.15614 200.6
[M+NH4]+ 430.19724 204.4
[M+K]+ 451.12658 201.6
[M+H-H2O]+ 395.16068 186.3
[M+HCOO]- 457.16162 211.7
[M+CH3COO]- 471.17727 227.8
[M+Na-2H]- 433.13809 195.7
[M]+ 412.16287 203.7
[M]- 412.16397 203.7
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.