CID 132851224

Trichotoxin a

Structural Information

Molecular Formula
C20H27ClO
SMILES
C[C@@H](CC/C(=C\Cl)/CC1=CC=CC=C1)/C=C(\C)/[C@@H](CC=C)O
InChI
InChI=1S/C20H27ClO/c1-4-8-20(22)17(3)13-16(2)11-12-19(15-21)14-18-9-6-5-7-10-18/h4-7,9-10,13,15-16,20,22H,1,8,11-12,14H2,2-3H3/b17-13+,19-15+/t16-,20+/m0/s1
InChIKey
ANQYSAMBWZMXEL-RFMFNWNASA-N
Compound name
(4R,5E,7S,10E)-10-benzyl-11-chloro-5,7-dimethylundeca-1,5,10-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.17505 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.18233 180.9
[M+Na]+ 341.16427 184.1
[M-H]- 317.16777 181.4
[M+NH4]+ 336.20887 195.2
[M+K]+ 357.13821 177.0
[M+H-H2O]+ 301.17231 175.0
[M+HCOO]- 363.17325 192.7
[M+CH3COO]- 377.18890 207.0
[M+Na-2H]- 339.14972 177.4
[M]+ 318.17450 181.8
[M]- 318.17560 181.8
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

No patent data available for this compound.