CID 11269429

1,3-cyclohexanediol, 4-methylene-5-[(2e)-[(1s,3as,7as)-octahydro-1-(5-hydroxy-5-methyl-1,3-hexadiynyl)-7a-methyl-4h-inden-4-ylidene]ethylidene]-, (1r,3s,5z)

Structural Information

Molecular Formula
C26H34O3
SMILES
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C#CC#CC(C)(C)O
InChI
InChI=1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1
InChIKey
CEEUUHVULXTFGS-BQXVGYHGSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-(5-hydroxy-5-methylhexa-1,3-diynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.2508 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.25808 207.1
[M+Na]+ 417.24002 216.3
[M-H]- 393.24352 208.4
[M+NH4]+ 412.28462 216.9
[M+K]+ 433.21396 202.5
[M+H-H2O]+ 377.24806 194.8
[M+HCOO]- 439.24900 205.8
[M+CH3COO]- 453.26465 229.3
[M+Na-2H]- 415.22547 200.3
[M]+ 394.25025 192.3
[M]- 394.25135 192.3
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.