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

5
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 307.6
[M+Na]+ 1034.7481 309.0
[M-H]- 1010.7516 306.8
[M+NH4]+ 1029.7927 307.7
[M+K]+ 1050.7221 305.9
[M+H-H2O]+ 994.75616 304.9
[M+HCOO]- 1056.7571 307.9
[M+CH3COO]- 1070.7728 308.2
[M+Na-2H]- 1032.7336 307.8
[M]+ 1011.7584 309.6
[M]- 1011.7594 309.6
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.