CID 501256

(1s)-n-[3-[4-(2-amino-1-hydroxy-ethyl)-2,6-dibromo-phenoxy]propyl]-7,9-dibromo-1-hydroxy-8-methoxy-4,11-dioxa-3-azaspiro[4.6]undeca-2,7,9-triene-2-carboxamide

Structural Information

Molecular Formula
C21H23Br4N3O7
SMILES
COC1=C(CC2([C@H](C(=NO2)C(=O)NCCCOC3=C(C=C(C=C3Br)C(CN)O)Br)O)OC=C1Br)Br
InChI
InChI=1S/C21H23Br4N3O7/c1-32-17-13(24)7-21(34-9-14(17)25)19(30)16(28-35-21)20(31)27-3-2-4-33-18-11(22)5-10(6-12(18)23)15(29)8-26/h5-6,9,15,19,29-30H,2-4,7-8,26H2,1H3,(H,27,31)/t15?,19-,21?/m0/s1
InChIKey
REZAYKBREJXSAG-RNFHDMOYSA-N
Compound name
(4S)-N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

744.82697 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.83425 190.6
[M+Na]+ 767.81619 191.8
[M-H]- 743.81969 194.4
[M+NH4]+ 762.86079 194.4
[M+K]+ 783.79013 183.0
[M+H-H2O]+ 727.82423 204.1
[M+HCOO]- 789.82517 192.1
[M+CH3COO]- 803.84082 253.0
[M+Na-2H]- 765.80164 187.9
[M]+ 744.82642 225.8
[M]- 744.82752 225.8
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.