CID 5275460

2,3-bis(5-cyclohexyl-2-thioxo-1,3,5-thiadiazinan-3-yl)propanoic acid

Structural Information

Molecular Formula
C21H34N4O2S4
SMILES
C1CCC(CC1)N2CN(C(=S)SC2)CC(C(=O)O)N3CN(CSC3=S)C4CCCCC4
InChI
InChI=1S/C21H34N4O2S4/c26-19(27)18(25-13-24(15-31-21(25)29)17-9-5-2-6-10-17)11-22-12-23(14-30-20(22)28)16-7-3-1-4-8-16/h16-18H,1-15H2,(H,26,27)
InChIKey
LIDZMEQBQHJPDZ-UHFFFAOYSA-N
Compound name
2,3-bis(5-cyclohexyl-2-sulfanylidene-1,3,5-thiadiazinan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.15646 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.16374 201.7
[M+Na]+ 525.14568 199.8
[M-H]- 501.14918 199.9
[M+NH4]+ 520.19028 202.0
[M+K]+ 541.11962 189.8
[M+H-H2O]+ 485.15372 194.9
[M+HCOO]- 547.15466 183.7
[M+CH3COO]- 561.17031 201.4
[M+Na-2H]- 523.13113 195.5
[M]+ 502.15591 186.2
[M]- 502.15701 186.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.