CID 2486

Butoctamide semisuccinate

Structural Information

Molecular Formula
C16H29NO5
SMILES
CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O
InChI
InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKey
CQONVBIGUJWUFE-UHFFFAOYSA-N
Compound name
4-[4-(2-ethylhexylamino)-4-oxobutan-2-yl]oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

60
Patents

315.20456 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.21184 180.6
[M+Na]+ 338.19378 182.0
[M-H]- 314.19728 177.9
[M+NH4]+ 333.23838 193.7
[M+K]+ 354.16772 181.6
[M+H-H2O]+ 298.20182 173.9
[M+HCOO]- 360.20276 197.4
[M+CH3COO]- 374.21841 209.9
[M+Na-2H]- 336.17923 176.1
[M]+ 315.20401 184.6
[M]- 315.20511 184.6
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