CID 443142

4-amino-4-deoxychorismic acid

Structural Information

Molecular Formula
C10H11NO5
SMILES
C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1N)C(=O)O
InChI
InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
InChIKey
OIUJHGOLFKDBSU-HTQZYQBOSA-N
Compound name
(3R,4R)-4-amino-3-(1-carboxyethenoxy)cyclohexa-1,5-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

325
Patents

225.06372 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.070996 146.3
[M+Na]+ 248.052938 152.0
[M-H]- 224.056444 146.7
[M+NH4]+ 243.097543 162.1
[M+K]+ 264.026878 150.5
[M+H-H2O]+ 208.060980 140.5
[M+HCOO]- 270.061921 165.0
[M+CH3COO]- 284.077571 187.3
[M+Na-2H]- 246.038386 146.2
[M]+ 225.06317142 143.5
[M]- 225.06426858 143.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe