CID 49768381

(2e,4e)-5-[(1s,2s,4ar,6r,7s,8s,8as)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid

Structural Information

Molecular Formula
C18H26O3
SMILES
C[C@@H]1C[C@@H]2C=C[C@@H]([C@@H]([C@H]2[C@@H]([C@H]1O)C)/C=C/C=C/C(=O)O)C
InChI
InChI=1S/C18H26O3/c1-11-8-9-14-10-12(2)18(21)13(3)17(14)15(11)6-4-5-7-16(19)20/h4-9,11-15,17-18,21H,10H2,1-3H3,(H,19,20)/b6-4+,7-5+/t11-,12+,13-,14-,15-,17-,18-/m0/s1
InChIKey
WTRRJONBNTXINV-XBQDEUAISA-N
Compound name
(2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.1882 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 170.1
[M+Na]+ 313.17742 175.3
[M-H]- 289.18092 170.9
[M+NH4]+ 308.22202 186.1
[M+K]+ 329.15136 170.1
[M+H-H2O]+ 273.18546 164.7
[M+HCOO]- 335.18640 182.7
[M+CH3COO]- 349.20205 201.8
[M+Na-2H]- 311.16287 167.5
[M]+ 290.18765 165.9
[M]- 290.18875 165.9
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.