CID 6436127

Sumarotene

Structural Information

Molecular Formula
C24H30O2S
SMILES
C/C(=C\C1=CC=C(C=C1)S(=O)(=O)C)/C2=CC3=C(C=C2)C(CCC3(C)C)(C)C
InChI
InChI=1S/C24H30O2S/c1-17(15-18-7-10-20(11-8-18)27(6,25)26)19-9-12-21-22(16-19)24(4,5)14-13-23(21,2)3/h7-12,15-16H,13-14H2,1-6H3/b17-15+
InChIKey
AUCWKKVIBKHRED-BMRADRMJSA-N
Compound name
1,1,4,4-tetramethyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

246
Patents

382.19666 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.203936 189.2
[M+Na]+ 405.185878 197.0
[M-H]- 381.189384 196.3
[M+NH4]+ 400.230483 206.8
[M+K]+ 421.159818 191.5
[M+H-H2O]+ 365.193920 182.5
[M+HCOO]- 427.194861 200.4
[M+CH3COO]- 441.210511 220.0
[M+Na-2H]- 403.171326 191.1
[M]+ 382.19611142 192.1
[M]- 382.19720858 192.1
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

patents stripe