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 177.7
[M+Na]+ 340.11552 181.5
[M-H]- 316.11902 181.2
[M+NH4]+ 335.16012 190.7
[M+K]+ 356.08946 180.6
[M+H-H2O]+ 300.12356 171.4
[M+HCOO]- 362.12450 194.1
[M+CH3COO]- 376.14015 206.1
[M+Na-2H]- 338.10097 177.6
[M]+ 317.12575 179.1
[M]- 317.12685 179.1
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.