CID 372320

Nsc647379

Structural Information

Molecular Formula
C20H30O2S2
SMILES
CC12CCCC(C1CCC3=C2CCC4(C3)SCCS4)(C)C(=O)OC
InChI
InChI=1S/C20H30O2S2/c1-18-8-4-9-19(2,17(21)22-3)16(18)6-5-14-13-20(10-7-15(14)18)23-11-12-24-20/h16H,4-13H2,1-3H3
InChIKey
NJJRJTCHDTYRKU-UHFFFAOYSA-N
Compound name
methyl 1',4'a-dimethylspiro[1,3-dithiolane-2,7'-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.16873 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.17601 183.7
[M+Na]+ 389.15795 187.8
[M-H]- 365.16145 187.4
[M+NH4]+ 384.20255 206.2
[M+K]+ 405.13189 183.5
[M+H-H2O]+ 349.16599 178.9
[M+HCOO]- 411.16693 184.2
[M+CH3COO]- 425.18258 191.5
[M+Na-2H]- 387.14340 184.5
[M]+ 366.16818 180.7
[M]- 366.16928 180.7
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.