CID 171118592

(3r)-12-cis-(2-hexylcyclopropyl)dodec-4e-en-1-yn-3-ol

Structural Information

Molecular Formula
C21H36O
SMILES
CCCCCCC1CC1CCCCCCC/C=C/[C@H](C#C)O
InChI
InChI=1S/C21H36O/c1-3-5-6-12-15-19-18-20(19)16-13-10-8-7-9-11-14-17-21(22)4-2/h2,14,17,19-22H,3,5-13,15-16,18H2,1H3/b17-14+/t19?,20?,21-/m0/s1
InChIKey
UQUKRVQGNSIETE-CFWMPLTOSA-N
Compound name
(E,3R)-12-(2-hexylcyclopropyl)dodec-4-en-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.2766 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.283876 168.0
[M+Na]+ 327.265818 178.9
[M-H]- 303.269324 170.5
[M+NH4]+ 322.310423 179.0
[M+K]+ 343.239758 169.6
[M+H-H2O]+ 287.273860 158.2
[M+HCOO]- 349.274801 182.8
[M+CH3COO]- 363.290451 215.8
[M+Na-2H]- 325.251266 168.3
[M]+ 304.27605142 170.3
[M]- 304.27714858 170.3
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.