CID 146683711

1e-pitiamide b

Structural Information

Molecular Formula
C23H38ClNO2
SMILES
CCC/C=C/CCC(=O)NCC[C@@H](C)CC(=O)CCCCC/C=C/C=C/Cl
InChI
InChI=1S/C23H38ClNO2/c1-3-4-5-9-13-16-23(27)25-19-17-21(2)20-22(26)15-12-10-7-6-8-11-14-18-24/h5,8-9,11,14,18,21H,3-4,6-7,10,12-13,15-17,19-20H2,1-2H3,(H,25,27)/b9-5+,11-8+,18-14+/t21-/m1/s1
InChIKey
FPMHRIHOVKXRKQ-MFJSBWDESA-N
Compound name
(E)-N-[(3R,11E,13E)-14-chloro-3-methyl-5-oxotetradeca-11,13-dienyl]oct-4-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.2591 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.26638 206.7
[M+Na]+ 418.24832 207.9
[M-H]- 394.25182 204.2
[M+NH4]+ 413.29292 218.6
[M+K]+ 434.22226 200.3
[M+H-H2O]+ 378.25636 200.1
[M+HCOO]- 440.25730 220.1
[M+CH3COO]- 454.27295 225.9
[M+Na-2H]- 416.23377 200.9
[M]+ 395.25855 212.7
[M]- 395.25965 212.7
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.