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

3
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

patents stripe