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]+ 303.19548 173.7
[M+Na]+ 325.17742 178.6
[M-H]- 301.18092 179.6
[M+NH4]+ 320.22202 191.4
[M+K]+ 341.15136 175.6
[M+H-H2O]+ 285.18546 167.6
[M+HCOO]- 347.18640 188.4
[M+CH3COO]- 361.20205 202.7
[M+Na-2H]- 323.16287 173.8
[M]+ 302.18765 171.5
[M]- 302.18875 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.