CID 9831355

Chembl82170

Structural Information

Molecular Formula
C24H22Br2N6O8
SMILES
COC1=C([C@H]([C@@]2(CC(=NO2)C(=O)NCCC3=C(N=C(N3)N)C4=CC(=C5C(=C4O)C(=O)C(=CN5)O)O)C=C1Br)O)Br
InChI
InChI=1S/C24H22Br2N6O8/c1-39-20-9(25)5-24(21(37)15(20)26)6-11(32-40-24)22(38)28-3-2-10-16(31-23(27)30-10)8-4-12(33)17-14(18(8)35)19(36)13(34)7-29-17/h4-5,7,21,33-35,37H,2-3,6H2,1H3,(H,28,38)(H,29,36)(H3,27,30,31)/t21-,24+/m1/s1
InChIKey
ZFABPBNMLSLYSF-QPPBQGQZSA-N
Compound name
(5R,6S)-N-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-5-yl]ethyl]-7,9-dibromo-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

2
References

0
Patents

679.9866 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.99388 247.4
[M+Na]+ 702.97582 252.7
[M-H]- 678.97932 242.9
[M+NH4]+ 698.02042 248.6
[M+K]+ 718.94976 249.3
[M+H-H2O]+ 662.98386 235.3
[M+HCOO]- 724.98480 249.9
[M+CH3COO]- 739.00045 253.0
[M+Na-2H]- 700.96127 252.6
[M]+ 679.98605 258.9
[M]- 679.98715 258.9
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.