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 209.8
[M+Na]+ 477.18185 214.8
[M-H]- 453.18535 212.5
[M+NH4]+ 472.22645 216.4
[M+K]+ 493.15579 209.0
[M+H-H2O]+ 437.18989 199.8
[M+HCOO]- 499.19083 218.9
[M+CH3COO]- 513.20648 232.0
[M+Na-2H]- 475.16730 207.1
[M]+ 454.19208 216.6
[M]- 454.19318 216.6
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.