CID 44147661

90778-80-6

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]+ 332.149246 182.5
[M+Na]+ 354.131188 185.8
[M-H]- 330.134694 185.7
[M+NH4]+ 349.175793 194.8
[M+K]+ 370.105128 184.6
[M+H-H2O]+ 314.139230 176.0
[M+HCOO]- 376.140171 198.5
[M+CH3COO]- 390.155821 209.1
[M+Na-2H]- 352.116636 181.8
[M]+ 331.14142142 184.2
[M]- 331.14251858 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.