CID 443628

5-deoxy-5-amino-3-dehydroquinic acid

Structural Information

Molecular Formula
C7H11NO5
SMILES
C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)N
InChI
InChI=1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1
InChIKey
WEKGHNWYEFXAQP-SYTVJDICSA-N
Compound name
(1R,3R,4S)-3-amino-1,4-dihydroxy-5-oxocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

189.06372 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.07100 136.8
[M+Na]+ 212.05294 143.5
[M-H]- 188.05644 136.1
[M+NH4]+ 207.09754 155.8
[M+K]+ 228.02688 142.0
[M+H-H2O]+ 172.06098 133.1
[M+HCOO]- 234.06192 153.8
[M+CH3COO]- 248.07757 176.5
[M+Na-2H]- 210.03839 139.1
[M]+ 189.06317 131.1
[M]- 189.06427 131.1
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