CID 174021

Einecs 264-694-9

Structural Information

Molecular Formula
C65H108O3
SMILES
CCCCCCCCCC1=CC(=C(C(=C1)CC2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CCCCCCCCC)CCCCCCCCC)CCCCCCCCC)O)CCCCCCCCC
InChI
InChI=1S/C65H108O3/c1-6-11-16-21-26-31-36-41-54-46-57(44-39-34-29-24-19-14-9-4)63(66)59(48-54)52-61-50-56(43-38-33-28-23-18-13-8-3)51-62(65(61)68)53-60-49-55(42-37-32-27-22-17-12-7-2)47-58(64(60)67)45-40-35-30-25-20-15-10-5/h46-51,66-68H,6-45,52-53H2,1-5H3
InChIKey
OQPIHNGDAXSXSZ-UHFFFAOYSA-N
Compound name
2-[[2-hydroxy-3-[[2-hydroxy-3,5-di(nonyl)phenyl]methyl]-5-nonylphenyl]methyl]-4,6-di(nonyl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

936.82983 Da
Monoisotopic Mass

27.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.83711 303.8
[M+Na]+ 959.81905 306.5
[M-H]- 935.82255 279.8
[M+NH4]+ 954.86365 297.7
[M+K]+ 975.79299 311.2
[M+H-H2O]+ 919.82709 337.0
[M+HCOO]- 981.82803 315.7
[M+CH3COO]- 995.84368 329.4
[M+Na-2H]- 957.80450 279.7
[M]+ 936.82928 301.2
[M]- 936.83038 301.2
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.