CID 42607321

13-methyl-1,2-eicosanediol

Structural Information

Molecular Formula
C21H44O2
SMILES
CCCCCCCC(C)CCCCCCCCCCC(CO)O
InChI
InChI=1S/C21H44O2/c1-3-4-5-10-13-16-20(2)17-14-11-8-6-7-9-12-15-18-21(23)19-22/h20-23H,3-19H2,1-2H3
InChIKey
HLXVHSPYYLVOJR-UHFFFAOYSA-N
Compound name
13-methylicosane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

328.33414 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.34142 195.5
[M+Na]+ 351.32336 195.1
[M-H]- 327.32686 190.1
[M+NH4]+ 346.36796 208.2
[M+K]+ 367.29730 191.0
[M+H-H2O]+ 311.33140 188.6
[M+HCOO]- 373.33234 209.7
[M+CH3COO]- 387.34799 212.4
[M+Na-2H]- 349.30881 190.8
[M]+ 328.33359 200.1
[M]- 328.33469 200.1
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