CID 11463588

Semiplenamide e

Structural Information

Molecular Formula
C24H45NO3
SMILES
CCCCCCCCCCCCCCC/C=C(\C)/C(=O)N[C@@H](C)COC(=O)C
InChI
InChI=1S/C24H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)24(27)25-22(3)20-28-23(4)26/h19,22H,5-18,20H2,1-4H3,(H,25,27)/b21-19+/t22-/m0/s1
InChIKey
HMEVPMUFHLUBFU-KGAYOUTBSA-N
Compound name
[(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

395.33994 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.34722 211.5
[M+Na]+ 418.32916 210.6
[M-H]- 394.33266 208.8
[M+NH4]+ 413.37376 220.3
[M+K]+ 434.30310 207.3
[M+H-H2O]+ 378.33720 203.5
[M+HCOO]- 440.33814 220.8
[M+CH3COO]- 454.35379 230.3
[M+Na-2H]- 416.31461 204.4
[M]+ 395.33939 218.2
[M]- 395.34049 218.2
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

patents stripe