CID 132851225

Trichotoxin b

Structural Information

Molecular Formula
C20H31ClO
SMILES
C[C@@H](CC/C(=C\Cl)/CCCCCC#C)/C=C(\C)/[C@@H](CC=C)O
InChI
InChI=1S/C20H31ClO/c1-5-7-8-9-10-12-19(16-21)14-13-17(3)15-18(4)20(22)11-6-2/h1,6,15-17,20,22H,2,7-14H2,3-4H3/b18-15+,19-16-/t17-,20+/m0/s1
InChIKey
WKRSVZWXGDTWNJ-UELXYIEESA-N
Compound name
(4R,5E,7S,10Z)-10-(chloromethylidene)-5,7-dimethylheptadeca-1,5-dien-16-yn-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.20633 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.21361 181.4
[M+Na]+ 345.19555 186.7
[M-H]- 321.19905 178.4
[M+NH4]+ 340.24015 194.4
[M+K]+ 361.16949 179.1
[M+H-H2O]+ 305.20359 170.7
[M+HCOO]- 367.20453 187.7
[M+CH3COO]- 381.22018 215.0
[M+Na-2H]- 343.18100 175.8
[M]+ 322.20578 178.6
[M]- 322.20688 178.6
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

No patent data available for this compound.