CID 116752

Cyclohexanone, 2-[3-oxo-1,3-bis[4-(pentyloxy)phenyl]propyl]-

Structural Information

Molecular Formula
C31H42O4
SMILES
CCCCCOC1=CC=C(C=C1)C(CC(=O)C2=CC=C(C=C2)OCCCCC)C3CCCCC3=O
InChI
InChI=1S/C31H42O4/c1-3-5-9-21-34-26-17-13-24(14-18-26)29(28-11-7-8-12-30(28)32)23-31(33)25-15-19-27(20-16-25)35-22-10-6-4-2/h13-20,28-29H,3-12,21-23H2,1-2H3
InChIKey
UWKVEVMUNSLHHZ-UHFFFAOYSA-N
Compound name
2-[3-oxo-1,3-bis(4-pentoxyphenyl)propyl]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.30832 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.31560 224.3
[M+Na]+ 501.29754 223.6
[M-H]- 477.30104 230.7
[M+NH4]+ 496.34214 230.7
[M+K]+ 517.27148 218.4
[M+H-H2O]+ 461.30558 212.7
[M+HCOO]- 523.30652 238.6
[M+CH3COO]- 537.32217 240.9
[M+Na-2H]- 499.28299 218.1
[M]+ 478.30777 226.0
[M]- 478.30887 226.0
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.