CID 3069685

2,11-dibutyl-2,11-dimethyl-1,12-dodecanediol

Structural Information

Molecular Formula
C22H46O2
SMILES
CCCCC(C)(CCCCCCCCC(C)(CCCC)CO)CO
InChI
InChI=1S/C22H46O2/c1-5-7-15-21(3,19-23)17-13-11-9-10-12-14-18-22(4,20-24)16-8-6-2/h23-24H,5-20H2,1-4H3
InChIKey
TZRAEZFPNBGDOB-UHFFFAOYSA-N
Compound name
2,11-dibutyl-2,11-dimethyldodecane-1,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

342.3498 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.35708 195.1
[M+Na]+ 365.33902 200.8
[M+NH4]+ 360.38362 199.5
[M+K]+ 381.31296 194.2
[M-H]- 341.34252 191.7
[M+Na-2H]- 363.32447 193.9
[M]+ 342.34925 194.8
[M]- 342.35035 194.8
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

patents stripe