CID 6448166

Brn 1048553

Structural Information

Molecular Formula
C24H28N2O2S
SMILES
CCCSN1[C@@H]([C@H]2CC(C/C(=C\C3=CC=CC=C3)/C2=N1)(O)O)C4=CC=C(C=C4)C
InChI
InChI=1S/C24H28N2O2S/c1-3-13-29-26-23(19-11-9-17(2)10-12-19)21-16-24(27,28)15-20(22(21)25-26)14-18-7-5-4-6-8-18/h4-12,14,21,23,27-28H,3,13,15-16H2,1-2H3/b20-14+/t21-,23+/m0/s1
InChIKey
PPZJULWGGZCDCB-CRXHNBCFSA-N
Compound name
(3S,3aR,7E)-7-benzylidene-3-(4-methylphenyl)-2-propylsulfanyl-3,3a,4,6-tetrahydroindazole-5,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.18716 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.19444 199.5
[M+Na]+ 431.17638 212.6
[M+NH4]+ 426.22098 208.5
[M+K]+ 447.15032 201.9
[M-H]- 407.17988 204.3
[M+Na-2H]- 429.16183 206.6
[M]+ 408.18661 203.4
[M]- 408.18771 203.4
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.