CID 135687112

6-hexyl-4-hydroxy-3-(4-pentylbenzoyl)-2(1h)-quinolinone

Structural Information

Molecular Formula
C27H33NO3
SMILES
CCCCCCC1=CC2=C(C=C1)NC(=O)C(=C2O)C(=O)C3=CC=C(C=C3)CCCCC
InChI
InChI=1S/C27H33NO3/c1-3-5-7-9-11-20-14-17-23-22(18-20)26(30)24(27(31)28-23)25(29)21-15-12-19(13-16-21)10-8-6-4-2/h12-18H,3-11H2,1-2H3,(H2,28,30,31)
InChIKey
ZGTDHRRVRUDVMT-UHFFFAOYSA-N
Compound name
6-hexyl-4-hydroxy-3-(4-pentylbenzoyl)-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.24603 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.25331 207.4
[M+Na]+ 442.23525 213.0
[M-H]- 418.23875 210.1
[M+NH4]+ 437.27985 216.0
[M+K]+ 458.20919 205.1
[M+H-H2O]+ 402.24329 197.4
[M+HCOO]- 464.24423 222.3
[M+CH3COO]- 478.25988 227.6
[M+Na-2H]- 440.22070 205.9
[M]+ 419.24548 210.5
[M]- 419.24658 210.5
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.