CID 6479805

(1s,7z,9e)-n-[3-[4-(2-aminoethyl)-2,6-dibromo-phenoxy]propyl]-7,9-dibromo-1-hydroxy-8-methoxy-4,12-dioxa-3-azaspiro[4.7]dodeca-2,7,9-triene-2-carboxamide

Structural Information

Molecular Formula
C22H25Br4N3O6
SMILES
CO/C/1=C(/CC2([C@H](C(=NO2)C(=O)NCCCOC3=C(C=C(C=C3Br)CCN)Br)O)OC/C=C1/Br)\Br
InChI
InChI=1S/C22H25Br4N3O6/c1-32-18-13(23)4-8-34-22(11-16(18)26)20(30)17(29-35-22)21(31)28-6-2-7-33-19-14(24)9-12(3-5-27)10-15(19)25/h4,9-10,20,30H,2-3,5-8,11,27H2,1H3,(H,28,31)/b13-4+,18-16-/t20-,22?/m0/s1
InChIKey
NMBNQEIETMNAKR-OFBYCYFFSA-N
Compound name
(4S,7Z,9E)-N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-4-hydroxy-8-methoxy-1,12-dioxa-2-azaspiro[4.7]dodeca-2,7,9-triene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

742.8477 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.85498 162.3
[M+Na]+ 765.83692 163.8
[M-H]- 741.84042 164.1
[M+NH4]+ 760.88152 164.3
[M+K]+ 781.81086 159.1
[M+H-H2O]+ 725.84496 168.3
[M+HCOO]- 787.84590 163.1
[M+CH3COO]- 801.86155 253.7
[M+Na-2H]- 763.82237 160.0
[M]+ 742.84715 178.8
[M]- 742.84825 178.8
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.