CID 6435463

Etarotene

Structural Information

Molecular Formula
C25H32O2S
SMILES
CCS(=O)(=O)C1=CC=C(C=C1)/C=C(\C)/C2=CC3=C(C=C2)C(CCC3(C)C)(C)C
InChI
InChI=1S/C25H32O2S/c1-7-28(26,27)21-11-8-19(9-12-21)16-18(2)20-10-13-22-23(17-20)25(5,6)15-14-24(22,3)4/h8-13,16-17H,7,14-15H2,1-6H3/b18-16+
InChIKey
UDAZCXVIYSIEFX-FBMGVBCBSA-N
Compound name
6-[(E)-1-(4-ethylsulfonylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

402
Patents

396.2123 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.219576 193.5
[M+Na]+ 419.201518 200.9
[M-H]- 395.205024 200.3
[M+NH4]+ 414.246123 210.5
[M+K]+ 435.175458 195.1
[M+H-H2O]+ 379.209560 186.6
[M+HCOO]- 441.210501 204.3
[M+CH3COO]- 455.226151 222.9
[M+Na-2H]- 417.186966 195.0
[M]+ 396.21175142 196.7
[M]- 396.21284858 196.7
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