CID 3078946

123277-34-9

Structural Information

Molecular Formula
C21H26ClN3O4S2
SMILES
CN1C2=C(C3=C(S1(=O)=O)C=C(S3)Cl)OC(=NC4CCCCC4)N(C2=O)C5CCCCC5
InChI
InChI=1S/C21H26ClN3O4S2/c1-24-17-18(19-15(31(24,27)28)12-16(22)30-19)29-21(23-13-8-4-2-5-9-13)25(20(17)26)14-10-6-3-7-11-14/h12-14H,2-11H2,1H3
InChIKey
DUMCHUWJGFOZMF-UHFFFAOYSA-N
Compound name
4-chloro-11-cyclohexyl-12-cyclohexylimino-8-methyl-7,7-dioxo-13-oxa-3,7lambda6-dithia-8,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.10532 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.11260 203.6
[M+Na]+ 506.09454 215.9
[M+NH4]+ 501.13914 212.7
[M+K]+ 522.06848 204.7
[M-H]- 482.09804 210.0
[M+Na-2H]- 504.07999 208.8
[M]+ 483.10477 208.4
[M]- 483.10587 208.4
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.