CID 130756

Chloropanaxydiol

Structural Information

Molecular Formula
C17H25ClO3
SMILES
CCCCCCCC1C(O1)CC#CC#CC(C(CCl)O)O
InChI
InChI=1S/C17H25ClO3/c1-2-3-4-5-8-11-16-17(21-16)12-9-6-7-10-14(19)15(20)13-18/h14-17,19-20H,2-5,8,11-13H2,1H3
InChIKey
BPRJTLAULHNDLP-UHFFFAOYSA-N
Compound name
1-chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

55
Patents

312.14923 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.15651 156.4
[M+Na]+ 335.13845 172.3
[M-H]- 311.14195 160.7
[M+NH4]+ 330.18305 165.4
[M+K]+ 351.11239 162.8
[M+H-H2O]+ 295.14649 147.3
[M+HCOO]- 357.14743 162.3
[M+CH3COO]- 371.16308 222.0
[M+Na-2H]- 333.12390 158.4
[M]+ 312.14868 156.2
[M]- 312.14978 156.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe