CID 3064244

Methyl 4-(2-(2-hydroxyheptylthio)-4(3h)-quinazolon-3-yl)phenylpropionate

Structural Information

Molecular Formula
C25H30N2O4S
SMILES
CCCCCC(CSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)C(C)C(=O)OC)O
InChI
InChI=1S/C25H30N2O4S/c1-4-5-6-9-20(28)16-32-25-26-22-11-8-7-10-21(22)23(29)27(25)19-14-12-18(13-15-19)17(2)24(30)31-3/h7-8,10-15,17,20,28H,4-6,9,16H2,1-3H3
InChIKey
JYZAWMCOBVNDOS-UHFFFAOYSA-N
Compound name
methyl 2-[4-[2-(2-hydroxyheptylsulfanyl)-4-oxoquinazolin-3-yl]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.19263 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.19991 209.2
[M+Na]+ 477.18185 221.7
[M+NH4]+ 472.22645 214.3
[M+K]+ 493.15579 213.0
[M-H]- 453.18535 211.2
[M+Na-2H]- 475.16730 213.8
[M]+ 454.19208 211.9
[M]- 454.19318 211.9
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.