CID 3446337

355433-33-9

Structural Information

Molecular Formula
C31H31NO3
SMILES
CCCCCCCC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OCC(=O)C4=CC=CC=C4
InChI
InChI=1S/C31H31NO3/c1-2-3-4-5-7-12-23-17-19-24(20-18-23)29-21-27(26-15-10-11-16-28(26)32-29)31(34)35-22-30(33)25-13-8-6-9-14-25/h6,8-11,13-21H,2-5,7,12,22H2,1H3
InChIKey
PSERSSHWIGDIIL-UHFFFAOYSA-N
Compound name
phenacyl 2-(4-heptylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.2304 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.23768 220.1
[M+Na]+ 488.21962 223.6
[M-H]- 464.22312 227.4
[M+NH4]+ 483.26422 226.5
[M+K]+ 504.19356 216.5
[M+H-H2O]+ 448.22766 207.2
[M+HCOO]- 510.22860 236.5
[M+CH3COO]- 524.24425 237.4
[M+Na-2H]- 486.20507 219.7
[M]+ 465.22985 223.2
[M]- 465.23095 223.2
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.