CID 135680088

4-{[4-(4-oxo-3,4-dihydroquinazolin-2-yl)butanamido]methyl}benzoic acid

Structural Information

Molecular Formula
C20H19N3O4
SMILES
C1=CC=C2C(=C1)C(=O)NC(=N2)CCCC(=O)NCC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C20H19N3O4/c24-18(21-12-13-8-10-14(11-9-13)20(26)27)7-3-6-17-22-16-5-2-1-4-15(16)19(25)23-17/h1-2,4-5,8-11H,3,6-7,12H2,(H,21,24)(H,26,27)(H,22,23,25)
InChIKey
PCXFUATVLPSDLT-UHFFFAOYSA-N
Compound name
4-[[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

365.13754 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.144816 185.0
[M+Na]+ 388.126758 190.9
[M-H]- 364.130264 187.0
[M+NH4]+ 383.171363 193.3
[M+K]+ 404.100698 184.9
[M+H-H2O]+ 348.134800 175.0
[M+HCOO]- 410.135741 201.6
[M+CH3COO]- 424.151391 214.3
[M+Na-2H]- 386.112206 188.6
[M]+ 365.13699142 184.8
[M]- 365.13808858 184.8
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

patents stripe