CID 3075331

Epoxyquinomicin b

Structural Information

Molecular Formula
C14H11NO6
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC(=O)[C@]3([C@@H](C2=O)O3)CO)O
InChI
InChI=1S/C14H11NO6/c16-6-14-10(18)5-8(11(19)12(14)21-14)15-13(20)7-3-1-2-4-9(7)17/h1-5,12,16-17H,6H2,(H,15,20)/t12-,14+/m1/s1
InChIKey
VIGCRVLJRHAWJR-OCCSQVGLSA-N
Compound name
2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

289.05862 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06590 164.4
[M+Na]+ 312.04784 177.0
[M+NH4]+ 307.09244 172.2
[M+K]+ 328.02178 172.8
[M-H]- 288.05134 174.2
[M+Na-2H]- 310.03329 171.7
[M]+ 289.05807 170.0
[M]- 289.05917 170.0
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