CID 71301002

Brn 5692649

Structural Information

Molecular Formula
C24H30Br2N6O6S2
SMILES
COC1=C(C=C(C=C1)CNC(=S)N/N=C\C(=NNC(=S)NCC2=CC(=C(C=C2)OC)Br)[C@H]([C@@H]([C@@H](CO)O)O)O)Br
InChI
InChI=1S/C24H30Br2N6O6S2/c1-37-19-5-3-13(7-15(19)25)9-27-23(39)31-29-11-17(21(35)22(36)18(34)12-33)30-32-24(40)28-10-14-4-6-20(38-2)16(26)8-14/h3-8,11,18,21-22,33-36H,9-10,12H2,1-2H3,(H2,27,31,39)(H2,28,32,40)/b29-11-,30-17?/t18-,21-,22-/m1/s1
InChIKey
QGZCVDMPOPLLSU-JTDUMAMHSA-N
Compound name
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.0035 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.01078 195.3
[M+Na]+ 742.99272 193.5
[M-H]- 718.99622 197.5
[M+NH4]+ 738.03732 196.5
[M+K]+ 758.96666 175.1
[M+H-H2O]+ 703.00076 193.9
[M+HCOO]- 765.00170 197.8
[M+CH3COO]- 779.01735 267.6
[M+Na-2H]- 740.97817 196.2
[M]+ 720.00295 225.5
[M]- 720.00405 225.5
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.