CID 443627

5-amino-5-deoxy-3-dehydroshikimate

Structural Information

Molecular Formula
C7H9NO4
SMILES
C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)N
InChI
InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1
InChIKey
NTKDYXWKDJOXSZ-XINAWCOVSA-N
Compound name
(4S,5R)-5-amino-4-hydroxy-3-oxocyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

15
Patents

171.05316 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.06044 132.5
[M+Na]+ 194.04238 139.8
[M-H]- 170.04588 133.4
[M+NH4]+ 189.08698 151.1
[M+K]+ 210.01632 138.1
[M+H-H2O]+ 154.05042 127.5
[M+HCOO]- 216.05136 152.3
[M+CH3COO]- 230.06701 176.4
[M+Na-2H]- 192.02783 134.7
[M]+ 171.05261 128.1
[M]- 171.05371 128.1
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