CID 3780362

1-benzoylpropyl 2-(4-isopropylphenyl)-4-quinolinecarboxylate

Structural Information

Molecular Formula
C29H27NO3
SMILES
CCC(C(=O)C1=CC=CC=C1)OC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)C(C)C
InChI
InChI=1S/C29H27NO3/c1-4-27(28(31)22-10-6-5-7-11-22)33-29(32)24-18-26(30-25-13-9-8-12-23(24)25)21-16-14-20(15-17-21)19(2)3/h5-19,27H,4H2,1-3H3
InChIKey
PHWCBSZDDSGQES-UHFFFAOYSA-N
Compound name
(1-oxo-1-phenylbutan-2-yl) 2-(4-propan-2-ylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.1991 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.20638 209.6
[M+Na]+ 460.18832 213.4
[M-H]- 436.19182 217.5
[M+NH4]+ 455.23292 217.0
[M+K]+ 476.16226 208.0
[M+H-H2O]+ 420.19636 197.7
[M+HCOO]- 482.19730 224.8
[M+CH3COO]- 496.21295 233.6
[M+Na-2H]- 458.17377 208.3
[M]+ 437.19855 211.2
[M]- 437.19965 211.2
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.