CID 3022845

2,6-dimethyl-8,8-bis(2-phenylethoxy)octan-2-ol

Structural Information

Molecular Formula
C26H38O3
SMILES
CC(CCCC(C)(C)O)CC(OCCC1=CC=CC=C1)OCCC2=CC=CC=C2
InChI
InChI=1S/C26H38O3/c1-22(11-10-18-26(2,3)27)21-25(28-19-16-23-12-6-4-7-13-23)29-20-17-24-14-8-5-9-15-24/h4-9,12-15,22,25,27H,10-11,16-21H2,1-3H3
InChIKey
BZYVVVVWNQNWHX-UHFFFAOYSA-N
Compound name
2,6-dimethyl-8,8-bis(2-phenylethoxy)octan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.2821 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.28938 205.3
[M+Na]+ 421.27132 205.7
[M-H]- 397.27482 208.2
[M+NH4]+ 416.31592 214.8
[M+K]+ 437.24526 201.4
[M+H-H2O]+ 381.27936 196.0
[M+HCOO]- 443.28030 220.9
[M+CH3COO]- 457.29595 223.1
[M+Na-2H]- 419.25677 204.7
[M]+ 398.28155 209.1
[M]- 398.28265 209.1
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.