CID 171118591

(3r)-14-methyleicos-1-yn-3-ol

Structural Information

Molecular Formula
C21H40O
SMILES
CCCCCCC(C)CCCCCCCCCC[C@H](C#C)O
InChI
InChI=1S/C21H40O/c1-4-6-7-14-17-20(3)18-15-12-10-8-9-11-13-16-19-21(22)5-2/h2,20-22H,4,6-19H2,1,3H3/t20?,21-/m0/s1
InChIKey
QTNXIYLDNNDBGN-LBAQZLPGSA-N
Compound name
(3R)-14-methylicos-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.30792 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.31520 179.5
[M+Na]+ 331.29714 182.9
[M-H]- 307.30064 175.9
[M+NH4]+ 326.34174 192.3
[M+K]+ 347.27108 178.2
[M+H-H2O]+ 291.30518 167.3
[M+HCOO]- 353.30612 190.6
[M+CH3COO]- 367.32177 216.4
[M+Na-2H]- 329.28259 176.2
[M]+ 308.30737 178.5
[M]- 308.30847 178.5
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.