CID 3000842

Chembl351433

Structural Information

Molecular Formula
C17H23N3S2
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC=C(C)C)SC)NC2=S
InChI
InChI=1S/C17H23N3S2/c1-11(2)7-8-19-10-13-15(22-4)6-5-14-16(13)20(9-12(19)3)17(21)18-14/h5-7,12H,8-10H2,1-4H3,(H,18,21)/t12-/m0/s1
InChIKey
AEZBNSMSQHIGBH-LBPRGKRZSA-N
Compound name
(11S)-11-methyl-10-(3-methylbut-2-enyl)-7-methylsulfanyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

333.13333 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.14061 178.7
[M+Na]+ 356.12255 187.3
[M-H]- 332.12605 179.7
[M+NH4]+ 351.16715 193.0
[M+K]+ 372.09649 183.8
[M+H-H2O]+ 316.13059 172.4
[M+HCOO]- 378.13153 183.2
[M+CH3COO]- 392.14718 187.3
[M+Na-2H]- 354.10800 175.4
[M]+ 333.13278 179.9
[M]- 333.13388 179.9
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.