CID 5492703

Oryzoxymycin

Structural Information

Molecular Formula
C10H13NO5
SMILES
C[C@H](C(=O)O)OC(=O)C1=CC=C[C@@H]([C@H]1N)O
InChI
InChI=1S/C10H13NO5/c1-5(9(13)14)16-10(15)6-3-2-4-7(12)8(6)11/h2-5,7-8,12H,11H2,1H3,(H,13,14)/t5-,7+,8+/m1/s1
InChIKey
IQCWWGXPBRRYAF-DTLFHODZSA-N
Compound name
(2R)-2-[(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carbonyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

227.07938 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08666 147.9
[M+Na]+ 250.06860 153.4
[M-H]- 226.07210 148.4
[M+NH4]+ 245.11320 163.8
[M+K]+ 266.04254 152.6
[M+H-H2O]+ 210.07664 142.1
[M+HCOO]- 272.07758 166.5
[M+CH3COO]- 286.09323 187.4
[M+Na-2H]- 248.05405 147.8
[M]+ 227.07883 145.8
[M]- 227.07993 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

literature stripe

Patent stripe

patents stripe