CID 9589155

D-arabino-hexos-2-ulose, bis(((((4-methoxy-3-nitrophenyl)methyl)amino)thioxomethyl)hydrazone)

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]+ 655.159926 240.5
[M+Na]+ 677.141868 245.5
[M-H]- 653.145374 246.0
[M+NH4]+ 672.186473 247.5
[M+K]+ 693.115808 242.9
[M+H-H2O]+ 637.149910 228.0
[M+HCOO]- 699.150851 248.7
[M+CH3COO]- 713.166501 258.2
[M+Na-2H]- 675.127316 289.4
[M]+ 654.15210142 302.4
[M]- 654.15319858 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.