CID 4328525

355429-74-2

Structural Information

Molecular Formula
C31H31NO3
SMILES
CCCCC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C)C(=C2)C(=O)OC(C)C(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C31H31NO3/c1-5-6-7-23-11-15-24(16-12-23)29-19-27(26-18-21(3)10-17-28(26)32-29)31(34)35-22(4)30(33)25-13-8-20(2)9-14-25/h8-19,22H,5-7H2,1-4H3
InChIKey
FCPFOBTZFOATTJ-UHFFFAOYSA-N
Compound name
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-butylphenyl)-6-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.2304 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.23768 219.5
[M+Na]+ 488.21962 224.5
[M-H]- 464.22312 227.7
[M+NH4]+ 483.26422 226.4
[M+K]+ 504.19356 218.3
[M+H-H2O]+ 448.22766 207.2
[M+HCOO]- 510.22860 234.9
[M+CH3COO]- 524.24425 240.9
[M+Na-2H]- 486.20507 216.7
[M]+ 465.22985 223.1
[M]- 465.23095 223.1
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.