CID 3835340

355429-26-4

Structural Information

Molecular Formula
C32H32ClNO3
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=NC3=C(C=CC=C23)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C32H32ClNO3/c1-3-4-5-6-7-10-23-12-14-25(15-13-23)30(35)21-37-32(36)28-20-29(24-16-18-26(33)19-17-24)34-31-22(2)9-8-11-27(28)31/h8-9,11-20H,3-7,10,21H2,1-2H3
InChIKey
ILLMLGNMZWGHGH-UHFFFAOYSA-N
Compound name
[2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.2071 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.21438 230.6
[M+Na]+ 536.19632 236.3
[M-H]- 512.19982 238.3
[M+NH4]+ 531.24092 236.6
[M+K]+ 552.17026 227.9
[M+H-H2O]+ 496.20436 218.3
[M+HCOO]- 558.20530 242.2
[M+CH3COO]- 572.22095 246.0
[M+Na-2H]- 534.18177 227.9
[M]+ 513.20655 237.6
[M]- 513.20765 237.6
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.