CID 44153476

N-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-l-threonine

Structural Information

Molecular Formula
C16H17NO6
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2)O
InChI
InChI=1S/C16H17NO6/c1-10(18)15(16(20)21)17-14(19)5-3-2-4-11-6-7-12-13(8-11)23-9-22-12/h2-8,10,15,18H,9H2,1H3,(H,17,19)(H,20,21)/b4-2+,5-3+/t10-,15+/m1/s1
InChIKey
GEHRDEMHNDNRFS-KTZNMFHPSA-N
Compound name
(2S,3R)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.1056 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11288 175.5
[M+Na]+ 342.09482 179.0
[M-H]- 318.09832 177.7
[M+NH4]+ 337.13942 187.5
[M+K]+ 358.06876 178.2
[M+H-H2O]+ 302.10286 169.3
[M+HCOO]- 364.10380 190.8
[M+CH3COO]- 378.11945 203.3
[M+Na-2H]- 340.08027 175.7
[M]+ 319.10505 176.1
[M]- 319.10615 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.