CID 3075330

Epoxyquinomicin a

Structural Information

Molecular Formula
C14H10ClNO6
SMILES
C1=CC(=C(C(=C1)Cl)O)C(=O)NC2=CC(=O)[C@]3([C@@H](C2=O)O3)CO
InChI
InChI=1S/C14H10ClNO6/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/h1-4,12,17,19H,5H2,(H,16,21)/t12-,14+/m1/s1
InChIKey
WJXATQQNIQELOK-OCCSQVGLSA-N
Compound name
3-chloro-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

5
References

2
Patents

323.01965 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.02693 162.8
[M+Na]+ 346.00887 174.4
[M-H]- 322.01237 170.0
[M+NH4]+ 341.05347 173.6
[M+K]+ 361.98281 170.4
[M+H-H2O]+ 306.01691 158.6
[M+HCOO]- 368.01785 177.1
[M+CH3COO]- 382.03350 205.8
[M+Na-2H]- 343.99432 168.1
[M]+ 323.01910 170.1
[M]- 323.02020 170.1
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