CID 50256

Pda90fun2j

Structural Information

Molecular Formula
C18H26O
SMILES
C[C@@H]1[C@H](C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C
InChI
InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3/t12-,17-/m1/s1
InChIKey
IMRYETFJNLKUHK-SJKOYZFVSA-N
Compound name
1-[(2R,3R)-1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

17
References

3763
Patents

258.19836 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.205636 160.2
[M+Na]+ 281.187578 169.5
[M-H]- 257.191084 165.5
[M+NH4]+ 276.232183 183.3
[M+K]+ 297.161518 166.1
[M+H-H2O]+ 241.195620 156.2
[M+HCOO]- 303.196561 179.4
[M+CH3COO]- 317.212211 204.5
[M+Na-2H]- 279.173026 159.2
[M]+ 258.19781142 163.2
[M]- 258.19890858 163.2
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