CID 171118593

(3r)-13-methylheneicos-(4e)-en-1-yn-3-ol

Structural Information

Molecular Formula
C22H40O
SMILES
CCCCCCCCC(C)CCCCCCC/C=C/[C@H](C#C)O
InChI
InChI=1S/C22H40O/c1-4-6-7-8-12-15-18-21(3)19-16-13-10-9-11-14-17-20-22(23)5-2/h2,17,20-23H,4,6-16,18-19H2,1,3H3/b20-17+/t21?,22-/m0/s1
InChIKey
BIOKXORWKKRTOV-FTWQRQOESA-N
Compound name
(E,3R)-13-methylhenicos-4-en-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.30792 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.31520 183.2
[M+Na]+ 343.29714 186.7
[M-H]- 319.30064 179.5
[M+NH4]+ 338.34174 195.7
[M+K]+ 359.27108 181.1
[M+H-H2O]+ 303.30518 171.0
[M+HCOO]- 365.30612 194.3
[M+CH3COO]- 379.32177 217.7
[M+Na-2H]- 341.28259 179.5
[M]+ 320.30737 181.9
[M]- 320.30847 181.9
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.