CID 21125296

Ethanone, 1-[(3r,3as,6s,7r,8as)-octahydro-3,6,8,8-tetramethyl-1h-3a,7-methanoazulen-6-yl]-

Structural Information

Molecular Formula
C17H28O
SMILES
C[C@@H]1CC[C@@H]2[C@]13CC[C@]([C@H](C3)C2(C)C)(C)C(=O)C
InChI
InChI=1S/C17H28O/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1
InChIKey
ZSPIIBJQRZLFHP-DTWJZALFSA-N
Compound name
1-[(1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1375
Patents

248.21402 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.221296 161.6
[M+Na]+ 271.203238 169.1
[M-H]- 247.206744 165.8
[M+NH4]+ 266.247843 190.9
[M+K]+ 287.177178 164.8
[M+H-H2O]+ 231.211280 158.4
[M+HCOO]- 293.212221 176.6
[M+CH3COO]- 307.227871 198.2
[M+Na-2H]- 269.188686 162.3
[M]+ 248.21347142 160.1
[M]- 248.21456858 160.1
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

patents stripe