CID 9577450

146345-73-5

Structural Information

Molecular Formula
C34H25Br5N4O8
SMILES
C1CNC(=O)/C(=N/O)/CC2=CC(=C(C=C2)OC3=C(C(=CC(=C3)C/C(=N\O)/C(=O)N/C=C\C4=CC(=C(C(=C4)Br)OC5=C(C(=CC1=C5)Br)O)Br)Br)O)Br
InChI
InChI=1S/C34H25Br5N4O8/c35-20-7-16-1-2-27(20)50-28-15-19(11-22(37)30(28)44)13-26(43-49)34(47)40-5-3-17-9-23(38)32(24(39)10-17)51-29-14-18(8-21(36)31(29)45)4-6-41-33(46)25(12-16)42-48/h1-3,5,7-11,14-15,44-45,48-49H,4,6,12-13H2,(H,40,47)(H,41,46)/b5-3-,42-25+,43-26+
InChIKey
HXWATZFIMWEHEG-YUALJMAISA-N
Compound name
(12E,25E,28Z)-5,16,21,32,33-pentabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaene-11,26-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1011.7589 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.7662 323.5
[M+Na]+ 1034.7481 323.7
[M+NH4]+ 1029.7927 323.6
[M+K]+ 1050.7221 323.8
[M-H]- 1010.7516 323.6
[M+Na-2H]- 1032.7336 323.7
[M]+ 1011.7584 323.6
[M]- 1011.7594 323.6
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.