CID 3075748

Epoxyquinomicin c

Structural Information

Molecular Formula
C14H13NO6
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC(=O)[C@]3([C@@H]([C@H]2O)O3)CO)O
InChI
InChI=1S/C14H13NO6/c16-6-14-10(18)5-8(11(19)12(14)21-14)15-13(20)7-3-1-2-4-9(7)17/h1-5,11-12,16-17,19H,6H2,(H,15,20)/t11-,12+,14-/m0/s1
InChIKey
JNDISHBDOZQLTR-SCRDCRAPSA-N
Compound name
2-hydroxy-N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

30
Patents

291.07428 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.08156 158.9
[M+Na]+ 314.06350 168.7
[M-H]- 290.06700 164.8
[M+NH4]+ 309.10810 169.4
[M+K]+ 330.03744 165.8
[M+H-H2O]+ 274.07154 153.7
[M+HCOO]- 336.07248 176.1
[M+CH3COO]- 350.08813 199.7
[M+Na-2H]- 312.04895 164.9
[M]+ 291.07373 162.9
[M]- 291.07483 162.9
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