CID 90657535

(2e,4z,7s)-7-ammonio-5-formyl-2-hydroxyocta-2,4-dienedioate

Structural Information

Molecular Formula
C9H11NO6
SMILES
C(C(C(=O)O)N)/C(=C\O)/C=C\C(=O)C(=O)O
InChI
InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,11H,3,10H2,(H,13,14)(H,15,16)/b2-1-,5-4-
InChIKey
BHPUNZCEYTVDTI-OIFXTYEKSA-N
Compound name
(Z,5E)-7-amino-5-(hydroxymethylidene)-2-oxooct-3-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

229.05864 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.06592 150.7
[M+Na]+ 252.04786 154.0
[M+NH4]+ 247.09246 152.2
[M+K]+ 268.02180 154.9
[M-H]- 228.05136 144.0
[M+Na-2H]- 250.03331 147.2
[M]+ 229.05809 148.1
[M]- 229.05919 148.1
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.