CID 44149074

N-piperoylvaline

Structural Information

Molecular Formula
C17H19NO5
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C17H19NO5/c1-11(2)16(17(20)21)18-15(19)6-4-3-5-12-7-8-13-14(9-12)23-10-22-13/h3-9,11,16H,10H2,1-2H3,(H,18,19)(H,20,21)/b5-3+,6-4+/t16-/m0/s1
InChIKey
LUPVYLXDMAVPDR-ZBBXFQFBSA-N
Compound name
(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1263 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13358 175.5
[M+Na]+ 340.11552 182.4
[M+NH4]+ 335.16012 179.6
[M+K]+ 356.08946 181.5
[M-H]- 316.11902 176.5
[M+Na-2H]- 338.10097 174.5
[M]+ 317.12575 176.1
[M]- 317.12685 176.1
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.