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]+ 310.19322 181.8
[M+Na]+ 332.17516 185.1
[M-H]- 308.17866 180.5
[M+NH4]+ 327.21976 197.3
[M+K]+ 348.14910 178.7
[M+H-H2O]+ 292.18320 176.6
[M+HCOO]- 354.18414 195.7
[M+CH3COO]- 368.19979 209.3
[M+Na-2H]- 330.16061 177.4
[M]+ 309.18539 183.8
[M]- 309.18649 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.