CID 3069684

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

Structural Information

Molecular Formula
C20H42O2
SMILES
CCCC(C)(CCCCCCCCC(C)(CCC)CO)CO
InChI
InChI=1S/C20H42O2/c1-5-13-19(3,17-21)15-11-9-7-8-10-12-16-20(4,18-22)14-6-2/h21-22H,5-18H2,1-4H3
InChIKey
MIBLVGMHYUMPOE-UHFFFAOYSA-N
Compound name
2,11-dimethyl-2,11-dipropyldodecane-1,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

314.31848 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.32576 189.4
[M+Na]+ 337.30770 190.9
[M-H]- 313.31120 184.9
[M+NH4]+ 332.35230 203.2
[M+K]+ 353.28164 187.0
[M+H-H2O]+ 297.31574 184.0
[M+HCOO]- 359.31668 203.0
[M+CH3COO]- 373.33233 208.8
[M+Na-2H]- 335.29315 189.7
[M]+ 314.31793 194.2
[M]- 314.31903 194.2
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

patents stripe