CID 126873

145551-68-4

Structural Information

Molecular Formula
C18H30O2
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H](C3)CCO)C
InChI
InChI=1S/C18H30O2/c1-12(20)16-5-6-17-15-4-3-13(8-10-19)11-14(15)7-9-18(16,17)2/h13-17,19H,3-11H2,1-2H3/t13-,14+,15+,16+,17-,18+/m0/s1
InChIKey
OOTXTVKIKCULJJ-UIGZQWRCSA-N
Compound name
1-[(3S,3aS,5aR,7R,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1177
Patents

278.22458 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.231856 171.4
[M+Na]+ 301.213798 174.7
[M-H]- 277.217304 173.4
[M+NH4]+ 296.258403 192.5
[M+K]+ 317.187738 170.3
[M+H-H2O]+ 261.221840 166.2
[M+HCOO]- 323.222781 182.4
[M+CH3COO]- 337.238431 200.2
[M+Na-2H]- 299.199246 169.7
[M]+ 278.22403142 165.0
[M]- 278.22512858 165.0
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