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 174.2
[M+Na]+ 342.09482 180.2
[M+NH4]+ 337.13942 177.5
[M+K]+ 358.06876 180.5
[M-H]- 318.09832 174.2
[M+Na-2H]- 340.08027 172.5
[M]+ 319.10505 174.3
[M]- 319.10615 174.3
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.