CID 466454

11-hydroxyaerothionin

Structural Information

Molecular Formula
C24H26Br4N4O9
SMILES
COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCC(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/C24H26Br4N4O9/c1-38-17-11(25)5-23(19(34)15(17)27)7-13(31-40-23)21(36)29-4-3-10(33)9-30-22(37)14-8-24(41-32-14)6-12(26)18(39-2)16(28)20(24)35/h5-6,10,19-20,33-35H,3-4,7-9H2,1-2H3,(H,29,36)(H,30,37)/t10?,19-,20-,23+,24+/m0/s1
InChIKey
AROOVIRXACQMLA-PAJOYRTFSA-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]-3-hydroxybutyl]-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

829.8433 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.85058 200.4
[M+Na]+ 852.83252 201.0
[M-H]- 828.83602 204.0
[M+NH4]+ 847.87712 203.9
[M+K]+ 868.80646 191.7
[M+H-H2O]+ 812.84056 216.1
[M+HCOO]- 874.84150 200.4
[M+CH3COO]- 888.85715 257.7
[M+Na-2H]- 850.81797 197.2
[M]+ 829.84275 238.4
[M]- 829.84385 238.4
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

No patent data available for this compound.