CID 116752

71205-34-0

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 224.1
[M+Na]+ 501.29754 235.2
[M+NH4]+ 496.34214 229.7
[M+K]+ 517.27148 225.8
[M-H]- 477.30104 229.1
[M+Na-2H]- 499.28299 229.5
[M]+ 478.30777 227.0
[M]- 478.30887 227.0
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.