CID 71300997

95148-33-7

Structural Information

Molecular Formula
C26H36N6O6S2
SMILES
CCOC1=CC=C(C=C1)CNC(=S)N/N=C\C(=NNC(=S)NCC2=CC=C(C=C2)OCC)C(C(C(CO)O)O)O
InChI
InChI=1S/C26H36N6O6S2/c1-3-37-19-9-5-17(6-10-19)13-27-25(39)31-29-15-21(23(35)24(36)22(34)16-33)30-32-26(40)28-14-18-7-11-20(12-8-18)38-4-2/h5-12,15,22-24,33-36H,3-4,13-14,16H2,1-2H3,(H2,27,31,39)(H2,28,32,40)/b29-15-,30-21?
InChIKey
FMIXVEGICMIDRS-YSXCGDFHSA-N
Compound name
1-[(4-ethoxyphenyl)methyl]-3-[[(1Z)-1-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.21375 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.22103 229.3
[M+Na]+ 615.20297 223.2
[M-H]- 591.20647 228.9
[M+NH4]+ 610.24757 228.1
[M+K]+ 631.17691 219.0
[M+H-H2O]+ 575.21101 218.1
[M+HCOO]- 637.21195 236.8
[M+CH3COO]- 651.22760 265.1
[M+Na-2H]- 613.18842 227.8
[M]+ 592.21320 229.1
[M]- 592.21430 229.1
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.