CID 156580841

Trichophycin i

Structural Information

Molecular Formula
C19H25ClO2
SMILES
C[C@H](CC/C(=C\Cl)/CC1=CC=CC=C1)[C@H](CC=C)OC(=O)C
InChI
InChI=1S/C19H25ClO2/c1-4-8-19(22-16(3)21)15(2)11-12-18(14-20)13-17-9-6-5-7-10-17/h4-7,9-10,14-15,19H,1,8,11-13H2,2-3H3/b18-14+/t15-,19+/m1/s1
InChIKey
WCSNWFJBSYWEJL-JVXIPJBUSA-N
Compound name
[(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.1543 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.16158 179.0
[M+Na]+ 343.14352 183.0
[M-H]- 319.14702 181.1
[M+NH4]+ 338.18812 193.9
[M+K]+ 359.11746 177.7
[M+H-H2O]+ 303.15156 172.8
[M+HCOO]- 365.15250 192.9
[M+CH3COO]- 379.16815 208.5
[M+Na-2H]- 341.12897 176.6
[M]+ 320.15375 182.9
[M]- 320.15485 182.9
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.