CID 14629542

(z,e)-hexabromo-dihydroxy-bis(hydroxyimino)[?]dione

Structural Information

Molecular Formula
C34H26Br6N4O8
SMILES
C1CNC(=O)/C(=N/O)/CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)C/C(=N/O)/C(=O)NCCC4=CC(=C(C(=C4)Br)OC5=C(C(=CC1=C5)Br)O)Br)Br)O)Br
InChI
InChI=1S/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,45-46,49-50H,1-4,11-12H2,(H,41,48)(H,42,47)/b43-25+,44-26-
InChIKey
WSOCBHDTRCSWRH-CRRQYMGRSA-N
Compound name
(12E,25Z)-5,16,21,32,33,36-hexabromo-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),30,33,36-dodecaene-11,26-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1091.685 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1092.6923 310.3
[M+Na]+ 1114.6742 310.9
[M-H]- 1090.6777 309.9
[M+NH4]+ 1109.7188 310.3
[M+K]+ 1130.6482 309.4
[M+H-H2O]+ 1074.6823 309.0
[M+HCOO]- 1136.6832 310.3
[M+CH3COO]- 1150.6989 310.5
[M+Na-2H]- 1112.6597 310.3
[M]+ 1091.6845 311.1
[M]- 1091.6855 311.1
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.