CID 5280732

5-(l-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde

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

65
Patents

229.05864 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.065916 149.3
[M+Na]+ 252.047858 153.2
[M-H]- 228.051364 144.5
[M+NH4]+ 247.092463 163.8
[M+K]+ 268.021798 151.8
[M+H-H2O]+ 212.055900 144.0
[M+HCOO]- 274.056841 165.4
[M+CH3COO]- 288.072491 184.7
[M+Na-2H]- 250.033306 146.3
[M]+ 229.05809142 145.8
[M]- 229.05918858 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

patents stripe