CID 496857

Nsc700503

Structural Information

Molecular Formula
C25H36O2S
SMILES
CC1CCC2(C(C1(C)CC3=CC(=O)C(=CC3=O)SCC(C)C)CCC=C2C)C
InChI
InChI=1S/C25H36O2S/c1-16(2)15-28-22-13-20(26)19(12-21(22)27)14-25(6)18(4)10-11-24(5)17(3)8-7-9-23(24)25/h8,12-13,16,18,23H,7,9-11,14-15H2,1-6H3
InChIKey
JRHVFNUSNXLPEX-UHFFFAOYSA-N
Compound name
2-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-5-(2-methylpropylsulfanyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.2436 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.25088 193.6
[M+Na]+ 423.23282 198.8
[M-H]- 399.23632 199.4
[M+NH4]+ 418.27742 210.5
[M+K]+ 439.20676 193.8
[M+H-H2O]+ 383.24086 186.8
[M+HCOO]- 445.24180 201.2
[M+CH3COO]- 459.25745 227.3
[M+Na-2H]- 421.21827 190.2
[M]+ 400.24305 194.5
[M]- 400.24415 194.5
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.