CID 495255

Nsc647375

Structural Information

Molecular Formula
C19H28O2S2
SMILES
CC12CCCC(C1CCC3=CC4(CCC23)SCCS4)(C)C(=O)O
InChI
InChI=1S/C19H28O2S2/c1-17-7-3-8-18(2,16(20)21)15(17)5-4-13-12-19(9-6-14(13)17)22-10-11-23-19/h12,14-15H,3-11H2,1-2H3,(H,20,21)
InChIKey
VBEOFBBMLOAFJL-UHFFFAOYSA-N
Compound name
1',4'a-dimethylspiro[1,3-dithiolane-2,7'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-1'-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.15308 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16036 179.3
[M+Na]+ 375.14230 183.3
[M-H]- 351.14580 181.7
[M+NH4]+ 370.18690 201.6
[M+K]+ 391.11624 178.4
[M+H-H2O]+ 335.15034 175.1
[M+HCOO]- 397.15128 178.7
[M+CH3COO]- 411.16693 186.9
[M+Na-2H]- 373.12775 180.4
[M]+ 352.15253 174.5
[M]- 352.15363 174.5
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.