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

328
Patents

225.06372 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.07100 147.6
[M+Na]+ 248.05294 155.1
[M+NH4]+ 243.09754 152.0
[M+K]+ 264.02688 153.6
[M-H]- 224.05644 145.8
[M+Na-2H]- 246.03839 149.0
[M]+ 225.06317 147.5
[M]- 225.06427 147.5
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