CID 135964602

(2e)-3-(3-bromo-4-hydroxy-phenyl)-n-[2-[2-[[(2e)-2-(3-bromo-4-hydroxy-phenyl)-2-hydroxyimino-acetyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyimino-propanamide

Structural Information

Molecular Formula
C21H22Br2N4O6S2
SMILES
C1=CC(=C(C=C1C/C(=N\O)/C(=O)NCCSSCCNC(=O)/C(=N/O)/C2=CC(=C(C=C2)O)Br)Br)O
InChI
InChI=1S/C21H22Br2N4O6S2/c22-14-9-12(1-3-17(14)28)10-16(26-32)20(30)24-5-7-34-35-8-6-25-21(31)19(27-33)13-2-4-18(29)15(23)11-13/h1-4,9,11,28-29,32-33H,5-8,10H2,(H,24,30)(H,25,31)/b26-16+,27-19+
InChIKey
WNAMXTWSICPBEL-GQBBMBJYSA-N
Compound name
(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-2-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminoacetyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

647.93475 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.94203 181.9
[M+Na]+ 670.92397 183.9
[M-H]- 646.92747 185.4
[M+NH4]+ 665.96857 186.5
[M+K]+ 686.89791 164.8
[M+H-H2O]+ 630.93201 183.2
[M+HCOO]- 692.93295 185.8
[M+CH3COO]- 706.94860 252.8
[M+Na-2H]- 668.90942 183.9
[M]+ 647.93420 214.8
[M]- 647.93530 214.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.