CID 5280732

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

Structural Information

Molecular Formula
C9H11NO6
SMILES
C([C@@H](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+/t6-/m0/s1
InChIKey
BHPUNZCEYTVDTI-OMQYJPGKSA-N
Compound name
(E,5Z,7S)-7-amino-5-(hydroxymethylidene)-2-oxooct-3-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

60
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 149.3
[M+Na]+ 252.04786 153.2
[M-H]- 228.05136 144.5
[M+NH4]+ 247.09246 163.8
[M+K]+ 268.02180 151.8
[M+H-H2O]+ 212.05590 144.0
[M+HCOO]- 274.05684 165.4
[M+CH3COO]- 288.07249 184.7
[M+Na-2H]- 250.03331 146.3
[M]+ 229.05809 145.8
[M]- 229.05919 145.8
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.