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]+ 305.28388 168.0
[M+Na]+ 327.26582 178.9
[M-H]- 303.26932 170.5
[M+NH4]+ 322.31042 179.0
[M+K]+ 343.23976 169.6
[M+H-H2O]+ 287.27386 158.2
[M+HCOO]- 349.27480 182.8
[M+CH3COO]- 363.29045 215.8
[M+Na-2H]- 325.25127 168.3
[M]+ 304.27605 170.3
[M]- 304.27715 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.