CID 479908

(7s,8r)-7-(2-(3-furyl)ethyl)-7,8-dimethylbicyclo[4.4.0]dec-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C19H26O3
SMILES
C[C@@H]1CC[C@@H]2[C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C(=O)O
InChI
InChI=1S/C19H26O3/c1-13-6-7-15-16(18(20)21)4-3-5-17(15)19(13,2)10-8-14-9-11-22-12-14/h4,9,11-13,15,17H,3,5-8,10H2,1-2H3,(H,20,21)/t13-,15+,17+,19+/m1/s1
InChIKey
XHDJKYCUHDIYRE-UJNZZBMASA-N
Compound name
(4aS,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.1882 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.195476 173.7
[M+Na]+ 325.177418 178.6
[M-H]- 301.180924 179.6
[M+NH4]+ 320.222023 191.4
[M+K]+ 341.151358 175.6
[M+H-H2O]+ 285.185460 167.6
[M+HCOO]- 347.186401 188.4
[M+CH3COO]- 361.202051 202.7
[M+Na-2H]- 323.162866 173.8
[M]+ 302.18765142 171.5
[M]- 302.18874858 171.5
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

No patent data available for this compound.