CID 42607318

11-methyl-1,2-heptadecanediol

Structural Information

Molecular Formula
C18H38O2
SMILES
CCCCCCC(C)CCCCCCCCC(CO)O
InChI
InChI=1S/C18H38O2/c1-3-4-5-10-13-17(2)14-11-8-6-7-9-12-15-18(20)16-19/h17-20H,3-16H2,1-2H3
InChIKey
CMLNPCMUDFVTRF-UHFFFAOYSA-N
Compound name
11-methylheptadecane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

286.28717 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.29445 182.2
[M+Na]+ 309.27639 183.0
[M-H]- 285.27989 177.4
[M+NH4]+ 304.32099 196.6
[M+K]+ 325.25033 179.7
[M+H-H2O]+ 269.28443 175.8
[M+HCOO]- 331.28537 197.4
[M+CH3COO]- 345.30102 203.5
[M+Na-2H]- 307.26184 179.1
[M]+ 286.28662 185.7
[M]- 286.28772 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe