CID 171121259

Thuwalenyne c

Structural Information

Molecular Formula
C15H21BrO2
SMILES
CC[C@H]1[C@@H](C[C@H]([C@H](O1)C/C=C\C/C=C\C#C)O)Br
InChI
InChI=1S/C15H21BrO2/c1-3-5-6-7-8-9-10-15-13(17)11-12(16)14(4-2)18-15/h1,5-6,8-9,12-15,17H,4,7,10-11H2,2H3/b6-5-,9-8-/t12-,13-,14+,15-/m1/s1
InChIKey
HYCVMFWDIHYUKV-JYLXRMKVSA-N
Compound name
(2R,3R,5R,6S)-5-bromo-6-ethyl-2-[(2Z,5Z)-octa-2,5-dien-7-ynyl]oxan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.07248 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07976 160.9
[M+Na]+ 335.06170 172.1
[M-H]- 311.06520 163.1
[M+NH4]+ 330.10630 176.2
[M+K]+ 351.03564 158.8
[M+H-H2O]+ 295.06974 154.9
[M+HCOO]- 357.07068 173.2
[M+CH3COO]- 371.08633 206.2
[M+Na-2H]- 333.04715 162.7
[M]+ 312.07193 171.3
[M]- 312.07303 171.3
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.