CID 470947

Chromophoric moiety of rifamycins

Structural Information

Molecular Formula
C14H11NO6
SMILES
CC1=C(C2=C(C(=O)C=C(C2=O)N)C3=C1O[C@](C3=O)(C)O)O
InChI
InChI=1S/C14H11NO6/c1-4-10(17)8-7(6(16)3-5(15)11(8)18)9-12(4)21-14(2,20)13(9)19/h3,17,20H,15H2,1-2H3/t14-/m0/s1
InChIKey
VRZHFALZJHYUPA-AWEZNQCLSA-N
Compound name
(2S)-7-amino-2,5-dihydroxy-2,4-dimethylbenzo[e][1]benzofuran-1,6,9-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.05862 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06590 157.9
[M+Na]+ 312.04784 170.5
[M-H]- 288.05134 162.9
[M+NH4]+ 307.09244 177.4
[M+K]+ 328.02178 167.6
[M+H-H2O]+ 272.05588 154.3
[M+HCOO]- 334.05682 176.0
[M+CH3COO]- 348.07247 202.9
[M+Na-2H]- 310.03329 161.5
[M]+ 289.05807 160.8
[M]- 289.05917 160.8
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.