CID 466455

(5s,10r)-7,9-dibromo-n-[4-[[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carbonyl]amino]-3-oxo-butyl]-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide

Structural Information

Molecular Formula
C24H24Br4N4O9
SMILES
COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCC(=O)CNC(=O)C3=NO[C@@]4(C3)C=C(C(=C([C@@H]4O)Br)OC)Br)C=C1Br)O)Br
InChI
InChI=1S/C24H24Br4N4O9/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/h5-6,19-20,34-35H,3-4,7-9H2,1-2H3,(H,29,36)(H,30,37)/t19-,20-,23+,24+/m0/s1
InChIKey
LPBNXOLVSVGFDX-UWXQAFAOSA-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-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

827.8277 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.83498 198.9
[M+Na]+ 850.81692 199.9
[M-H]- 826.82042 203.0
[M+NH4]+ 845.86152 202.7
[M+K]+ 866.79086 190.7
[M+H-H2O]+ 810.82496 214.8
[M+HCOO]- 872.82590 199.6
[M+CH3COO]- 886.84155 258.1
[M+Na-2H]- 848.80237 195.9
[M]+ 827.82715 237.4
[M]- 827.82825 237.4
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.