CID 9589155

Glucosone bis-4-(3-nitro-4-methoxybenzyl)thiosemicarbazone

Structural Information

Molecular Formula
C24H30N8O10S2
SMILES
COC1=C(C=C(C=C1)CNC(=S)N/N=C/C(=N/NC(=S)NCC2=CC(=C(C=C2)OC)[N+](=O)[O-])/[C@H]([C@@H]([C@@H](CO)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C24H30N8O10S2/c1-41-19-5-3-13(7-16(19)31(37)38)9-25-23(43)29-27-11-15(21(35)22(36)18(34)12-33)28-30-24(44)26-10-14-4-6-20(42-2)17(8-14)32(39)40/h3-8,11,18,21-22,33-36H,9-10,12H2,1-2H3,(H2,25,29,43)(H2,26,30,44)/b27-11+,28-15-/t18-,21-,22-/m1/s1
InChIKey
ULYYDOQZTONMID-YZNCCNRFSA-N
Compound name
1-[(4-methoxy-3-nitrophenyl)methyl]-3-[(Z)-[(1E,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(4-methoxy-3-nitrophenyl)methylcarbamothioylhydrazinylidene]hexan-2-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.15265 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.15993 240.5
[M+Na]+ 677.14187 245.5
[M-H]- 653.14537 246.0
[M+NH4]+ 672.18647 247.5
[M+K]+ 693.11581 242.9
[M+H-H2O]+ 637.14991 228.0
[M+HCOO]- 699.15085 248.7
[M+CH3COO]- 713.16650 258.2
[M+Na-2H]- 675.12732 289.4
[M]+ 654.15210 302.4
[M]- 654.15320 302.4
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.