CID 130664

Panaxydol chlorohydrin

Structural Information

Molecular Formula
C17H25ClO2
SMILES
CCCCCCCC(C(CC#CC#CC(C=C)O)O)Cl
InChI
InChI=1S/C17H25ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h4,15-17,19-20H,2-3,5-7,10,13-14H2,1H3
InChIKey
PBNFQEYKZLUTLH-UHFFFAOYSA-N
Compound name
10-chloroheptadec-1-en-4,6-diyne-3,9-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2
Patents

296.1543 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.16158 172.2
[M+Na]+ 319.14352 179.8
[M-H]- 295.14702 170.9
[M+NH4]+ 314.18812 182.4
[M+K]+ 335.11746 173.8
[M+H-H2O]+ 279.15156 159.7
[M+HCOO]- 341.15250 174.5
[M+CH3COO]- 355.16815 219.5
[M+Na-2H]- 317.12897 168.7
[M]+ 296.15375 165.6
[M]- 296.15485 165.6
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