CID 501255

(1s)-n-[3-[4-(2-aminoethyl)-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
C21H23Br4N3O6
SMILES
COC1=C(CC2([C@H](C(=NO2)C(=O)NCCCOC3=C(C=C(C=C3Br)CCN)Br)O)OC=C1Br)Br
InChI
InChI=1S/C21H23Br4N3O6/c1-31-17-14(24)9-21(33-10-15(17)25)19(29)16(28-34-21)20(30)27-5-2-6-32-18-12(22)7-11(3-4-26)8-13(18)23/h7-8,10,19,29H,2-6,9,26H2,1H3,(H,27,30)/t19-,21?/m0/s1
InChIKey
XVHHFAJHWSIGJS-ZQRQZVKFSA-N
Compound name
(4S)-N-[3-[4-(2-aminoethyl)-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

728.83203 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.83931 188.5
[M+Na]+ 751.82125 190.5
[M-H]- 727.82475 192.9
[M+NH4]+ 746.86585 193.0
[M+K]+ 767.79519 181.3
[M+H-H2O]+ 711.82929 202.4
[M+HCOO]- 773.83023 190.9
[M+CH3COO]- 787.84588 252.6
[M+Na-2H]- 749.80670 186.5
[M]+ 728.83148 224.4
[M]- 728.83258 224.4
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.