CID 466456

11-oxo-12-epi-hydroxyaerothionin

Structural Information

Molecular Formula
C24H24Br4N4O10
SMILES
COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCC(C(=O)CNC(=O)C3=NO[C@@]4(C3)C=C(C(=C([C@@H]4O)Br)OC)Br)O)C=C1Br)O)Br
InChI
InChI=1S/C24H24Br4N4O10/c1-39-17-9(25)3-23(19(35)15(17)27)5-11(31-41-23)21(37)29-7-13(33)14(34)8-30-22(38)12-6-24(42-32-12)4-10(26)18(40-2)16(28)20(24)36/h3-4,13,19-20,33,35-36H,5-8H2,1-2H3,(H,29,37)(H,30,38)/t13?,19-,20-,23+,24+/m0/s1
InChIKey
KDGVNHDMAKJDLE-APTADNKFSA-N
Compound name
(5S,6R)-7,9-dibromo-N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-hydroxy-3-oxobutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

843.8226 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.82988 200.5
[M+Na]+ 866.81182 200.7
[M-H]- 842.81532 204.0
[M+NH4]+ 861.85642 203.5
[M+K]+ 882.78576 191.8
[M+H-H2O]+ 826.81986 216.0
[M+HCOO]- 888.82080 200.2
[M+CH3COO]- 902.83645 258.7
[M+Na-2H]- 864.79727 294.0
[M]+ 843.82205 238.3
[M]- 843.82315 238.3
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.