CID 25265910

Cicutoxin

Structural Information

Molecular Formula
C17H22O2
SMILES
CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O
InChI
InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1
InChIKey
FQVNSJQTSOVRKZ-JNRDBWBESA-N
Compound name
(8E,10E,12E,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

20
References

471
Patents

258.162 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.16928 170.5
[M+Na]+ 281.15122 178.1
[M-H]- 257.15472 169.1
[M+NH4]+ 276.19582 181.0
[M+K]+ 297.12516 172.2
[M+H-H2O]+ 241.15926 157.0
[M+HCOO]- 303.16020 176.8
[M+CH3COO]- 317.17585 213.8
[M+Na-2H]- 279.13667 168.4
[M]+ 258.16145 162.4
[M]- 258.16255 162.4
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