CID 57415037

Janthielamide a

Structural Information

Molecular Formula
C18H28ClNO
SMILES
C[C@H](CCNC(=O)C=C(C)C)/C=C/C[C@@H](C)/C=C/C=C\Cl
InChI
InChI=1S/C18H28ClNO/c1-15(2)14-18(21)20-13-11-17(4)10-7-9-16(3)8-5-6-12-19/h5-8,10,12,14,16-17H,9,11,13H2,1-4H3,(H,20,21)/b8-5+,10-7+,12-6-/t16-,17-/m0/s1
InChIKey
MOHXYZAMHAZRDC-GXVZJEIESA-N
Compound name
N-[(3R,4E,7R,8E,10Z)-11-chloro-3,7-dimethylundeca-4,8,10-trienyl]-3-methylbut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.18594 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.193216 181.8
[M+Na]+ 332.175158 185.1
[M-H]- 308.178664 180.5
[M+NH4]+ 327.219763 197.3
[M+K]+ 348.149098 178.7
[M+H-H2O]+ 292.183200 176.6
[M+HCOO]- 354.184141 195.7
[M+CH3COO]- 368.199791 209.3
[M+Na-2H]- 330.160606 177.4
[M]+ 309.18539142 183.8
[M]- 309.18648858 183.8
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.