CID 11316191

Semiplenamide d

Structural Information

Molecular Formula
C26H49NO3
SMILES
CCCCCCCCCCCCCCCCC/C=C(\C)/C(=O)N[C@@H](C)COC(=O)C
InChI
InChI=1S/C26H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(2)26(29)27-24(3)22-30-25(4)28/h21,24H,5-20,22H2,1-4H3,(H,27,29)/b23-21+/t24-/m0/s1
InChIKey
BWYMSFLJEASKMU-SECBRAMXSA-N
Compound name
[(2S)-2-[[(E)-2-methylicos-2-enoyl]amino]propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

423.37125 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.37853 220.4
[M+Na]+ 446.36047 218.5
[M-H]- 422.36397 216.8
[M+NH4]+ 441.40507 227.5
[M+K]+ 462.33441 214.8
[M+H-H2O]+ 406.36851 212.0
[M+HCOO]- 468.36945 227.2
[M+CH3COO]- 482.38510 236.1
[M+Na-2H]- 444.34592 212.2
[M]+ 423.37070 222.3
[M]- 423.37180 222.3
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