CID 3064243

102038-09-5

Structural Information

Molecular Formula
C24H28N2O4S
SMILES
CCCCCC(CSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)CC(=O)OC)O
InChI
InChI=1S/C24H28N2O4S/c1-3-4-5-8-19(27)16-31-24-25-21-10-7-6-9-20(21)23(29)26(24)18-13-11-17(12-14-18)15-22(28)30-2/h6-7,9-14,19,27H,3-5,8,15-16H2,1-2H3
InChIKey
KIQAINAQPGGBSG-UHFFFAOYSA-N
Compound name
methyl 2-[4-[2-(2-hydroxyheptylsulfanyl)-4-oxoquinazolin-3-yl]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.17697 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.18425 205.9
[M+Na]+ 463.16619 219.1
[M+NH4]+ 458.21079 211.3
[M+K]+ 479.14013 209.6
[M-H]- 439.16969 208.2
[M+Na-2H]- 461.15164 211.0
[M]+ 440.17642 208.9
[M]- 440.17752 208.9
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.