CID 9571189

4-(2-(2-((2-(2-(4-(dihydroxyboryl)benzylidene)hydrazino)-1-methyl-2-oxoethyl)thio)propanoyl)carbohydrazonoyl)phenylboronic acid

Structural Information

Molecular Formula
C20H24B2N4O6S
SMILES
B(O)(O)C1=CC=C(C=C1)/C=N/NC(=O)C(SC(C(=O)N/N=C/C2=CC=C(C=C2)B(O)O)C)C
InChI
InChI=1S/C20H24B2N4O6S/c1-13(19(27)25-23-11-15-3-7-17(8-4-15)21(29)30)33-14(2)20(28)26-24-12-16-5-9-18(10-6-16)22(31)32/h3-14,29-32H,1-2H3,(H,25,27)(H,26,28)/b23-11+,24-12+
InChIKey
ISEBYVNBSCERKA-ASIDMNOUSA-N
Compound name
[4-[(E)-[2-[1-[(2E)-2-[(4-boronophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanoylhydrazinylidene]methyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.16028 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.16756 206.5
[M+Na]+ 493.14950 204.9
[M-H]- 469.15300 208.7
[M+NH4]+ 488.19410 210.9
[M+K]+ 509.12344 202.8
[M+H-H2O]+ 453.15754 196.7
[M+HCOO]- 515.15848 219.6
[M+CH3COO]- 529.17413 240.0
[M+Na-2H]- 491.13495 203.3
[M]+ 470.15973 206.1
[M]- 470.16083 206.1
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.