CID 3075749

Epoxyquinomicin d

Structural Information

Molecular Formula
C14H12ClNO6
SMILES
C1=CC(=C(C(=C1)Cl)O)C(=O)NC2=CC(=O)[C@]3([C@@H]([C@H]2O)O3)CO
InChI
InChI=1S/C14H12ClNO6/c15-7-3-1-2-6(10(7)19)13(21)16-8-4-9(18)14(5-17)12(22-14)11(8)20/h1-4,11-12,17,19-20H,5H2,(H,16,21)/t11-,12+,14-/m0/s1
InChIKey
CQWDZNQKJPNNJB-SCRDCRAPSA-N
Compound name
3-chloro-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

4
References

5
Patents

325.0353 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.04258 162.2
[M+Na]+ 348.02452 173.2
[M-H]- 324.02802 168.1
[M+NH4]+ 343.06912 172.5
[M+K]+ 363.99846 169.0
[M+H-H2O]+ 308.03256 158.3
[M+HCOO]- 370.03350 175.0
[M+CH3COO]- 384.04915 204.5
[M+Na-2H]- 346.00997 167.3
[M]+ 325.03475 168.6
[M]- 325.03585 168.6
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