CID 10550026

Carbidopa / levodopa / entacapone

Structural Information

Molecular Formula
C25H41NO4
SMILES
CCCCCCCCCCCCCC(=O)N[C@@H](CCO)C(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-15-18-24(28)26-23(19-20-27)25(29)30-21-22-16-13-12-14-17-22/h12-14,16-17,23,27H,2-11,15,18-21H2,1H3,(H,26,28)/t23-/m0/s1
InChIKey
PYXBGVIBPISVES-QHCPKHFHSA-N
Compound name
benzyl (2S)-4-hydroxy-2-(tetradecanoylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.30356 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.31084 212.2
[M+Na]+ 442.29278 210.9
[M-H]- 418.29628 211.3
[M+NH4]+ 437.33738 220.7
[M+K]+ 458.26672 206.8
[M+H-H2O]+ 402.30082 202.8
[M+HCOO]- 464.30176 229.1
[M+CH3COO]- 478.31741 229.0
[M+Na-2H]- 440.27823 208.0
[M]+ 419.30301 217.4
[M]- 419.30411 217.4
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.