CID 44147661

N-piperoylluecin

Structural Information

Molecular Formula
C18H21NO5
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C18H21NO5/c1-12(2)9-14(18(21)22)19-17(20)6-4-3-5-13-7-8-15-16(10-13)24-11-23-15/h3-8,10,12,14H,9,11H2,1-2H3,(H,19,20)(H,21,22)/b5-3+,6-4+/t14-/m0/s1
InChIKey
CQBZXYVDFYSWMP-NWHMWQLCSA-N
Compound name
(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.14197 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14925 182.5
[M+Na]+ 354.13119 185.8
[M-H]- 330.13469 185.7
[M+NH4]+ 349.17579 194.8
[M+K]+ 370.10513 184.6
[M+H-H2O]+ 314.13923 176.0
[M+HCOO]- 376.14017 198.5
[M+CH3COO]- 390.15582 209.1
[M+Na-2H]- 352.11664 181.8
[M]+ 331.14142 184.2
[M]- 331.14252 184.2
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.