CID 71301001

Brn 5688719

Structural Information

Molecular Formula
C24H32N6O6S2
SMILES
COC1=CC=C(C=C1)CNC(=S)N/N=C\C(=NNC(=S)NCC2=CC=C(C=C2)OC)[C@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C24H32N6O6S2/c1-35-17-7-3-15(4-8-17)11-25-23(37)29-27-13-19(21(33)22(34)20(32)14-31)28-30-24(38)26-12-16-5-9-18(36-2)10-6-16/h3-10,13,20-22,31-34H,11-12,14H2,1-2H3,(H2,25,29,37)(H2,26,30,38)/b27-13-,28-19?/t20-,21-,22-/m1/s1
InChIKey
NNZZEODKCAKSCL-DRNSDMCESA-N
Compound name
1-[(4-methoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(4-methoxyphenyl)methylcarbamothioylhydrazinylidene]hexan-2-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.1825 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.18978 220.0
[M+Na]+ 587.17172 219.1
[M+NH4]+ 582.21632 220.0
[M+K]+ 603.14566 215.8
[M-H]- 563.17522 220.5
[M+Na-2H]- 585.15717 221.6
[M]+ 564.18195 219.6
[M]- 564.18305 219.6
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.