CID 129138

Pyrroxamycin

Structural Information

Molecular Formula
C12H6Cl4N2O4
SMILES
C1O[C@@H](C2=C(O1)C(=CC(=C2)Cl)Cl)C3=C(C(=C(N3)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H6Cl4N2O4/c13-4-1-5-10(6(14)2-4)21-3-22-11(5)8-9(18(19)20)7(15)12(16)17-8/h1-2,11,17H,3H2/t11-/m0/s1
InChIKey
CUPRKSFMHRXAFA-NSHDSACASA-N
Compound name
2,3-dichloro-5-[(4S)-6,8-dichloro-4H-1,3-benzodioxin-4-yl]-4-nitro-1H-pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

31
Patents

381.90817 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.91545 183.7
[M+Na]+ 404.89739 191.8
[M-H]- 380.90089 185.9
[M+NH4]+ 399.94199 193.8
[M+K]+ 420.87133 184.7
[M+H-H2O]+ 364.90543 183.4
[M+HCOO]- 426.90637 181.5
[M+CH3COO]- 440.92202 206.3
[M+Na-2H]- 402.88284 184.5
[M]+ 381.90762 185.1
[M]- 381.90872 185.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.